Canonical Smiles : C(Cs)N
Inchi Key : Ufulayfcsouiov-Uhfffaoysa-N
IUPAC : 2-Aminoethanethiol
Pubchem ID : 6058
Smiles : NCCS
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 77.03
Volume : 72.654
Density : 1.06
nHA : 1
nHD : 2
nRot : 1
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 26.02
logS : 0.96
logP: -0.055
logD7.4 : -0.916
ABSORPTION
Caco-2 Permeability : -5.114
MDCK Permeability : 0.000992033
Pgp-inhibitor : 0.001
Pgp-substrate : 0.003
HIA : 0.939
F20% : 0.037
F30% : 0.002
DISTRIBUTION
PPB : 0.48355
VD : 1.108
BBB Penetration : 0.117
Fu : 0.725252
METABOLISM
CYP 1A2 inhibitor : 0.07
CYP 1A2 substrate : 0.261
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.334
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.587
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.863
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.181
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MEDICINAL CHEMISTRY
QED : 0.419
SAscore : 3.274
Fsp : 1
MCE-18 : 0
NPscore : 0.178
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.426
DILI : 0.157
AMES Toxicity : 0.807
Rat Oral Acute Toxicity : 0.942
FDAMDD : 0.059
Skin Sensitization : 0.739
Carcinogencity : 0.552
Eye Corrosion : 0.986
Eye Irritation : 0.458
Respiratory Toxicity : 0.79
Bioconcentration Factor : 0.569
IGC50 : 2.276
LC50FM : 2.853
LC50DM : 4.392
NR-AR : 0.027
NR-AR-LBD: 0.003
NR-AhR : 0.015
NR-Aromatase : 0.005
NR-ER : 0.087
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.003
SR-ARE : 0.033
SR-ATAD5 : 0.013
SR-HSE : 0.109
SR-MMP : 0.004
SR-p53 : 0.118
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.436
t1/2 : 0.743
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