Canonical Smiles : CCC(C)C(C(=O)O)N
Inchi Key : AGPKZVBTJJNPAG-WHFBIAKZSA-N
IUPAC : (2S,3S)-2-amino-3-methylpentanoic acid
Pubchem ID : 6306
Smiles : CCC(C)C(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 : 2
TPSA : 63.32
logS : -0.87
logP: -1.726
logD7.4 : 0.125
ABSORPTION
Caco-2 Permeability : -5.503
MDCK Permeability : 0.00406578
Pgp-inhibitor : 0.001
Pgp-substrate : 0.021
HIA : 0.014
F20% : 0.003
F30% : 0.001
DISTRIBUTION
PPB : 0.13379
VD : 0.498
BBB Penetration : 0.882
Fu : 0.819073
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.072
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.199
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.341
CYP 2D6 inhibitor : 0.171
CYP 2D6 substrate : 0.224
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.095
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MEDICINAL CHEMISTRY
QED : 0.584
SAscore : 2.816
Fsp : 0.833
MCE-18 : 3
NPscore : 0.905
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 : 0.018
H-HT : 0.164
DILI : 0.02
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.76
FDAMDD : 0.01
Skin Sensitization : 0.189
Carcinogencity : 0.053
Eye Corrosion : 0.218
Eye Irritation : 0.335
Respiratory Toxicity : 0.69
Bioconcentration Factor : 0.25
IGC50 : 2.603
LC50FM : 2.809
LC50DM : 3.334
NR-AR : 0.036
NR-AR-LBD: 0.002
NR-AhR : 0.01
NR-Aromatase : 0.003
NR-ER : 0.338
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.005
SR-ARE : 0.018
SR-ATAD5 : 0.007
SR-HSE : 0.009
SR-MMP : 0.009
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 : 9.481
t1/2 : 0.697
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