Canonical Smiles : CC(C)C(C(=O)O)N
Inchi Key : KZSNJWFQEVHDMF-BYPYZUCNSA-N
IUPAC : (2S)-2-amino-3-methylbutanoic acid
Pubchem ID : 6287
Smiles : CC(C)C(C(=O)O)N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 117.08
Volume : 120.977
Density : 0.968
nHA : 3
nHD : 3
nRot : 2
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 1
TPSA : 63.32
logS : -0.306
logP: -2.211
logD7.4 : -0.757
ABSORPTION
Caco-2 Permeability : -5.744
MDCK Permeability : 0.00568312
Pgp-inhibitor : 0.001
Pgp-substrate : 0.053
HIA : 0.006
F20% : 0.003
F30% : 0.001
DISTRIBUTION
PPB : 0.0718623
VD : 0.462
BBB Penetration : 0.855
Fu : 0.878503
METABOLISM
CYP 1A2 inhibitor : 0.029
CYP 1A2 substrate : 0.057
CYP 2C19 inhibitor : 0.055
CYP 2C19 substrate : 0.101
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.351
CYP 2D6 inhibitor : 0.305
CYP 2D6 substrate : 0.212
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.108
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MEDICINAL CHEMISTRY
QED : 0.537
SAscore : 2.527
Fsp : 0.8
MCE-18 : 3
NPscore : 0.834
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 : 0.012
H-HT : 0.135
DILI : 0.032
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.487
FDAMDD : 0.009
Skin Sensitization : 0.183
Carcinogencity : 0.051
Eye Corrosion : 0.378
Eye Irritation : 0.445
Respiratory Toxicity : 0.515
Bioconcentration Factor : 0.259
IGC50 : 2.634
LC50FM : 2.779
LC50DM : 3.314
NR-AR : 0.019
NR-AR-LBD: 0.002
NR-AhR : 0.011
NR-Aromatase : 0.003
NR-ER : 0.28
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.005
SR-ARE : 0.015
SR-ATAD5 : 0.004
SR-HSE : 0.008
SR-MMP : 0.007
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 : 9.184
t1/2 : 0.646
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