Canonical Smiles : C1=CC=C2C(=C1)C(=O)NS2(=O)=O
Inchi Key : CVHZOJJKTDOEJC-UHFFFAOYSA-N
IUPAC : 1,1-dioxo-1,2-benzothiazol-3-one
Pubchem ID : 5143
Smiles : O=C1NS(=O)(=O)c2ccccc21
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 183
Volume : 157.846
Density : 1.159
nHA : 4
nHD : 1
nRot : 0
nRing : 2
Max Ring : 9
nHet: 5
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 0
TPSA : 63.24
logS : -2.117
logP: 0.567
logD7.4 : -0.134
ABSORPTION
Caco-2 Permeability : -5.065
MDCK Permeability : 0.0000485453
Pgp-inhibitor : 0.002
Pgp-substrate : 0.002
HIA : 0.005
F20% : 0.003
F30% : 0.016
DISTRIBUTION
PPB : 0.609415
VD : 0.285
BBB Penetration : 0.081
Fu : 0.294008
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.083
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.686
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.764
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.094
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.669
|
|
MEDICINAL CHEMISTRY
QED : 0.621
SAscore : 2.435
Fsp : 0
MCE-18 : 24
NPscore : -0.976
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.156
DILI : 0.982
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.074
FDAMDD : 0.013
Skin Sensitization : 0.119
Carcinogencity : 0.025
Eye Corrosion : 0.003
Eye Irritation : 0.024
Respiratory Toxicity : 0.008
Bioconcentration Factor : 0.094
IGC50 : 1.896
LC50FM : 3.041
LC50DM : 3.78
NR-AR : 0.081
NR-AR-LBD: 0.063
NR-AhR : 0.04
NR-Aromatase : 0.005
NR-ER : 0.088
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.01
SR-ARE : 0.057
SR-ATAD5 : 0.006
SR-HSE : 0.005
SR-MMP : 0.018
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 0.395
t1/2 : 0.49
|