Canonical Smiles : C(C(C(=O)O)N)O
Inchi Key : MTCFGRXMJLQNBG-REOHCLBHSA-N
IUPAC : (2S)-2-amino-3-hydroxypropanoic acid
Pubchem ID : 5951
Smiles : C(C(C(=O)O)N)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 105.04
Volume : 95.175
Density : 1.104
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 : -0.272
logP: -2.366
logD7.4 : -1.814
ABSORPTION
Caco-2 Permeability : -5.211
MDCK Permeability : 0.0145698
Pgp-inhibitor : 0.001
Pgp-substrate : 0.022
HIA : 0.039
F20% : 0.005
F30% : 0.02
DISTRIBUTION
PPB : 0.280466
VD : 0.796
BBB Penetration : 0.076
Fu : 0.787959
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.063
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.107
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.061
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.14
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.063
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MEDICINAL CHEMISTRY
QED : 0.275
SAscore : 4.081
Fsp : 0.667
MCE-18 : 2
NPscore : 1.516
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.037
H-HT : 0.038
DILI : 0.034
AMES Toxicity : 0.23
Rat Oral Acute Toxicity : 0.013
FDAMDD : 0.018
Skin Sensitization : 0.794
Carcinogencity : 0.022
Eye Corrosion : 0.004
Eye Irritation : 0.05
Respiratory Toxicity : 0.642
Bioconcentration Factor : 0.148
IGC50 : 1.562
LC50FM : 2.531
LC50DM : 1.706
NR-AR : 0.014
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.005
NR-ER : 0.122
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.004
SR-ARE : 0.019
SR-ATAD5 : 0.006
SR-HSE : 0.004
SR-MMP : 0.006
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.891
t1/2 : 0.883
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