Canonical Smiles : CC(C(C)O)C(C(=O)O)N
Inchi Key : OSCCDBFHNMXNME-DSDZBIDZSA-N
IUPAC : (2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid
Pubchem ID : 2773624
Smiles : CC(O)C(C)C(N)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 147.09
Volume : 147.063
Density : 1
nHA : 4
nHD : 4
nRot : 3
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 1
Flexibility : 3
Stereo Centers : 3
TPSA : 83.55
logS : 0.055
logP: -2.632
logD7.4 : -0.939
ABSORPTION
Caco-2 Permeability : -5.994
MDCK Permeability : 0.00914056
Pgp-inhibitor : 0.001
Pgp-substrate : 0.047
HIA : 0.094
F20% : 0.004
F30% : 0.002
DISTRIBUTION
PPB : 0.0673519
VD : 0.465
BBB Penetration : 0.835
Fu : 0.852983
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.055
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.105
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.498
CYP 2D6 inhibitor : 0.039
CYP 2D6 substrate : 0.193
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.072
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MEDICINAL CHEMISTRY
QED : 0.498
SAscore : 3.589
Fsp : 0.833
MCE-18 : 4
NPscore : 0.991
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 : 0.015
H-HT : 0.112
DILI : 0.023
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.111
FDAMDD : 0.011
Skin Sensitization : 0.106
Carcinogencity : 0.029
Eye Corrosion : 0.019
Eye Irritation : 0.071
Respiratory Toxicity : 0.448
Bioconcentration Factor : 0.167
IGC50 : 2.432
LC50FM : 2.916
LC50DM : 3.199
NR-AR : 0.046
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.003
NR-ER : 0.419
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.004
SR-ARE : 0.015
SR-ATAD5 : 0.008
SR-HSE : 0.006
SR-MMP : 0.008
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 : 7.268
t1/2 : 0.68
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