Canonical Smiles : C(C(C(=O)O)N)S
Inchi Key : Xujnekjlayxesh-Reohclbhsa-N
IUPAC : (2R)-2-Amino-3-Sulfanylpropanoic Acid
Pubchem ID : 5862
Smiles : NC(CS)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 121.02
Volume : 104.894
Density : 1.154
nHA : 3
nHD : 3
nRot : 2
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 1
TPSA : 63.32
logS : 0.331
logP: -2.309
logD7.4 : -1.132
ABSORPTION
Caco-2 Permeability : -6.03
MDCK Permeability : 0.00348576
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.016
F20% : 0.005
F30% : 0.002
DISTRIBUTION
PPB : 0.159589
VD : 0.461
BBB Penetration : 0.135
Fu : 0.844851
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.04
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.021
CYP 2C9 substrate : 0.254
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.221
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.025
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MEDICINAL CHEMISTRY
QED : 0.424
SAscore : 2.979
Fsp : 0.667
MCE-18 : 2
NPscore : 1.136
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.139
DILI : 0.026
AMES Toxicity : 0.951
Rat Oral Acute Toxicity : 0.314
FDAMDD : 0.007
Skin Sensitization : 0.426
Carcinogencity : 0.147
Eye Corrosion : 0.015
Eye Irritation : 0.081
Respiratory Toxicity : 0.429
Bioconcentration Factor : 0.333
IGC50 : 2.738
LC50FM : 3.236
LC50DM : 3.789
NR-AR : 0.013
NR-AR-LBD: 0.003
NR-AhR : 0.008
NR-Aromatase : 0.003
NR-ER : 0.224
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.004
SR-ARE : 0.039
SR-ATAD5 : 0.005
SR-HSE : 0.006
SR-MMP : 0.005
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.818
t1/2 : 0.663
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