Canonical Smiles : CC(C(C(=O)O)N)O
Inchi Key : AYFVYJQAPQTCCC-GBXIJSLDSA-N
IUPAC : (2S,3R)-2-amino-3-hydroxybutanoic acid
Pubchem ID : 6288
Smiles : CC(=O)C(N)C(O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 119.06
Volume : 112.471
Density : 1.059
nHA : 4
nHD : 4
nRot : 2
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 1
TPSA : 83.55
logS : 0.049
logP: -2.015
logD7.4 : -2.055
ABSORPTION
Caco-2 Permeability : -5.161
MDCK Permeability : 0.010088
Pgp-inhibitor : 0.001
Pgp-substrate : 0.268
HIA : 0.012
F20% : 0.008
F30% : 0.003
DISTRIBUTION
PPB : 0.107634
VD : 0.655
BBB Penetration : 0.414
Fu : 0.916571
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.068
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.224
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.071
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.29
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.079
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MEDICINAL CHEMISTRY
QED : 0.375
SAscore : 3.492
Fsp : 0.75
MCE-18 : 3
NPscore : 0.742
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.039
H-HT : 0.137
DILI : 0.049
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.028
Skin Sensitization : 0.458
Carcinogencity : 0.052
Eye Corrosion : 0.005
Eye Irritation : 0.063
Respiratory Toxicity : 0.297
Bioconcentration Factor : -0.059
IGC50 : 1.197
LC50FM : 2.018
LC50DM : 1.831
NR-AR : 0.01
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.003
NR-ER : 0.281
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.003
SR-ARE : 0.013
SR-ATAD5 : 0.005
SR-HSE : 0.003
SR-MMP : 0.004
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.605
t1/2 : 0.924
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