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ChemSpider ID: |
133234
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Empirical Formula: |
C15H28N4O4
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Molecular Weight: |
328.4072
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Nominal Mass: |
328
Da
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Average Mass: |
328.4072
Da
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Monoisotopic Mass: |
328.211055
Da
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Systematic Name: |
(1S,2S,3S,4R)-3-(1-acetamido-2-ethyl-butyl)-4-guanidino-2-hydroxy-cyclopentane-1-carboxylic acid
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SMILES: |
O=C(O)[C@H]1C[C@@H](/N=C(\N)N)[C@H](C(NC(=O)C)C(CC)CC)[C@@H]1O
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InChI: |
InChI=1/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12?,13+/m0/s1
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InChIKey: |
XRQDFNLINLXZLB-GKWMMFDUBI
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Std. InChI: |
InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12?,13+/m0/s1
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Std. InChIKey: |
XRQDFNLINLXZLB-GKWMMFDUSA-N
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Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
peramivir
[Wiki]
229614-55-5
[RN]
3-(1'-acetylamino-2'-ethyl)butyl-4-((aminoimino)methyl)amino-2-hydroxycyclopentane-1-carboxylic acid
330600-85-6
[RN]
BCX1812
Cyclopentanecarboxylic acid, 3-((1S)-1-(acetylamino)-2-ethylbutyl)-4-((aminoiminomethyl)amino)-2-hydroxy-, (1S,2S,3R,4R)-
RWJ270201
test
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
BCX 1812
RWJ 270201
RWJ-270201
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 538.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 230.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.63E-014 (Modified Grain method)
Subcooled liquid VP: 1.24E-011 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1017
log Kow used: -0.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.49E-026 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.242E-017 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.46 (KowWin est)
Log Kaw used: -23.846 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.386
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0328
Biowin2 (Non-Linear Model) : 0.9425
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9438 (weeks )
Biowin4 (Primary Survey Model) : 4.0944 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2723
Biowin6 (MITI Non-Linear Model): 0.0295
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1071
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.65E-009 Pa (1.24E-011 mm Hg)
Log Koa (Koawin est ): 23.386
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.81E+003
Octanol/air (Koa) model: 5.97E+010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.6144 E-12 cm3/molecule-sec
Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.612 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 74.13
Log Koc: 1.870
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: -0.46 (estimated)
Volatilization from Water:
Henry LC: 3.49E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.04E+022 hours (1.267E+021 days)
Half-Life from Model Lake : 3.317E+023 hours (1.382E+022 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.98e-014 3.22 1000
Water 38.8 360 1000
Soil 61.1 720 1000
Sediment 0.0712 3.24e+003 0
Persistence Time: 580 hr
Descriptors:
0, 4, 0, 2, 0, 0, 0, 6, 0, 0, 1, 2, 18, 0, 3, 0, 0, 7, 3, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.66 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.57 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
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