Canonical Smiles : C1C(=O)C2=C(S1)C(=O)C(=O)C(=C2Br)OC3=CC(=CC(=C3)Cl)F
Inchi Key : INMXEDCJTBNSGA-UHFFFAOYSA-N
IUPAC : 4-bromo-5-(3-chloro-5-fluorophenoxy)-1-benzothiophene-3,6,7-trione
Pubchem ID : 121269844
Smiles : C1C(=O)C2=C(S1)C(=O)C(=O)C(=C2Br)OC3=CC(=CC(=C3)Cl)F
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 401.88
Volume : 298.171
Density : 1.348
nHA : 4
nHD : 1
nRot : 2
nRing : 3
Max Ring : 9
nHet: 8
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 63.6
logS : -6.922
logP: 4.764
logD7.4 : 3.184
ABSORPTION
Caco-2 Permeability : -5.319
MDCK Permeability : 0.0000129752
Pgp-inhibitor : 0.996
Pgp-substrate : 0
HIA : 0.005
F20% : 0.008
F30% : 0.009
DISTRIBUTION
PPB : 1.02746
VD : 0.386
BBB Penetration : 0.008
Fu : 0.00608947
METABOLISM
CYP 1A2 inhibitor : 0.967
CYP 1A2 substrate : 0.188
CYP 2C19 inhibitor : 0.923
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.873
CYP 2C9 substrate : 0.736
CYP 2D6 inhibitor : 0.822
CYP 2D6 substrate : 0.147
CYP 3A4 inhibitor : 0.332
CYP 3A4 substrate : 0.103
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MEDICINAL CHEMISTRY
QED : 0.765
SAscore : 3.203
Fsp : 0
MCE-18 : 38
NPscore : -0.548
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 3
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.808
DILI : 0.922
AMES Toxicity : 0.796
Rat Oral Acute Toxicity : 0.872
FDAMDD : 0.963
Skin Sensitization : 0.78
Carcinogencity : 0.87
Eye Corrosion : 0.034
Eye Irritation : 0.942
Respiratory Toxicity : 0.159
Bioconcentration Factor : 1.752
IGC50 : 5.646
LC50FM : 5.887
LC50DM : 6.695
NR-AR : 0.013
NR-AR-LBD: 0.446
NR-AhR : 0.94
NR-Aromatase : 0.312
NR-ER : 0.39
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.972
SR-ARE : 0.928
SR-ATAD5 : 0.179
SR-HSE : 0.571
SR-MMP : 0.971
SR-p53 : 0.968
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.387
t1/2 : 0.027
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