Canonical Smiles : CC(C)CC(C(=O)O)N
Inchi Key : ROHFNLRQFUQHCH-YFKPBYRVSA-N
IUPAC : (2S)-2-amino-4-methylpentanoic acid
Pubchem ID : 6106
Smiles : CC(C)CC(N)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 131.09
Volume : 138.273
Density : 0.948
nHA : 3
nHD : 3
nRot : 3
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 3
Stereo Centers : 1
TPSA : 63.32
logS : -0.832
logP: -1.628
logD7.4 : 0.073
ABSORPTION
Caco-2 Permeability : -5.419
MDCK Permeability : 0.00382372
Pgp-inhibitor : 0
Pgp-substrate : 0.031
HIA : 0.008
F20% : 0.001
F30% : 0.001
DISTRIBUTION
PPB : 0.0976976
VD : 0.506
BBB Penetration : 0.726
Fu : 0.865728
METABOLISM
CYP 1A2 inhibitor : 0.047
CYP 1A2 substrate : 0.056
CYP 2C19 inhibitor : 0.05
CYP 2C19 substrate : 0.105
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.707
CYP 2D6 inhibitor : 0.2
CYP 2D6 substrate : 0.231
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.07
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MEDICINAL CHEMISTRY
QED : 0.584
SAscore : 2.395
Fsp : 0.833
MCE-18 : 3
NPscore : 0.984
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.089
DILI : 0.017
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.631
FDAMDD : 0.01
Skin Sensitization : 0.275
Carcinogencity : 0.074
Eye Corrosion : 0.059
Eye Irritation : 0.234
Respiratory Toxicity : 0.448
Bioconcentration Factor : 0.358
IGC50 : 2.65
LC50FM : 2.671
LC50DM : 3.42
NR-AR : 0.547
NR-AR-LBD: 0.002
NR-AhR : 0.012
NR-Aromatase : 0.003
NR-ER : 0.2
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.006
SR-ARE : 0.016
SR-ATAD5 : 0.004
SR-HSE : 0.008
SR-MMP : 0.006
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 10.441
t1/2 : 0.698
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