Canonical Smiles : C1=Cc=C2C(=C1)Nc(=O)S2
Inchi Key : Yeduainppjydjz-Uhfffaoysa-N
IUPAC : 3H-1,3-Benzothiazol-2-One
Pubchem ID : 13625
Smiles : O=c1[nH]c2ccccc2s1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 151.01
Volume : 140.266
Density : 1.077
nHA : 2
nHD : 1
nRot : 0
nRing : 2
Max Ring : 9
nHet: 3
fChar : 0
nRig : 11
Flexibility : 0
Stereo Centers : 0
TPSA : 32.86
logS : -2.318
logP: 1.868
logD7.4 : 1.967
ABSORPTION
Caco-2 Permeability : -4.387
MDCK Permeability : 0.0000312973
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.011
F20% : 0.138
F30% : 0.047
DISTRIBUTION
PPB : 0.302081
VD : 0.584
BBB Penetration : 0.751
Fu : 0.413945
METABOLISM
CYP 1A2 inhibitor : 0.982
CYP 1A2 substrate : 0.779
CYP 2C19 inhibitor : 0.893
CYP 2C19 substrate : 0.123
CYP 2C9 inhibitor : 0.429
CYP 2C9 substrate : 0.163
CYP 2D6 inhibitor : 0.05
CYP 2D6 substrate : 0.101
CYP 3A4 inhibitor : 0.191
CYP 3A4 substrate : 0.387
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MEDICINAL CHEMISTRY
QED : 0.609
SAscore : 2.105
Fsp : 0
MCE-18 : 9
NPscore : -1.29
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 : 0.017
H-HT : 0.053
DILI : 0.959
AMES Toxicity : 0.079
Rat Oral Acute Toxicity : 0.11
FDAMDD : 0.009
Skin Sensitization : 0.408
Carcinogencity : 0.868
Eye Corrosion : 0.376
Eye Irritation : 0.989
Respiratory Toxicity : 0.037
Bioconcentration Factor : 0.686
IGC50 : 2.383
LC50FM : 3.781
LC50DM : 4.639
NR-AR : 0.021
NR-AR-LBD: 0.002
NR-AhR : 0.777
NR-Aromatase : 0.006
NR-ER : 0.162
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.004
SR-ARE : 0.062
SR-ATAD5 : 0.837
SR-HSE : 0.011
SR-MMP : 0.096
SR-p53 : 0.074
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 : 2
EXCRETION
CL : 8.331
t1/2 : 0.549
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