Canonical Smiles : C1=Cc=C2C(=C1)Nc(=N2)C3=Csc=N3
Inchi Key : Wjcnzqlzvwnlky-Uhfffaoysa-N
IUPAC : 4-(1H-Benzimidazol-2-Yl)-1,3-Thiazole
Pubchem ID : 5430
Smiles : c1ccc2[nH]c(-c3cscn3)nc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 201.04
Volume : 191.527
Density : 1.05
nHA : 3
nHD : 1
nRot : 1
nRing : 3
Max Ring : 9
nHet: 4
fChar : 0
nRig : 15
Flexibility : 0.067
Stereo Centers : 0
TPSA : 41.57
logS : -3.565
logP: 2.26
logD7.4 : 2.585
ABSORPTION
Caco-2 Permeability : -4.854
MDCK Permeability : 0.0000699456
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.005
F20% : 0.821
F30% : 0.846
DISTRIBUTION
PPB : 0.919751
VD : 0.619
BBB Penetration : 0.617
Fu : 0.111843
METABOLISM
CYP 1A2 inhibitor : 0.998
CYP 1A2 substrate : 0.935
CYP 2C19 inhibitor : 0.454
CYP 2C19 substrate : 0.101
CYP 2C9 inhibitor : 0.159
CYP 2C9 substrate : 0.673
CYP 2D6 inhibitor : 0.752
CYP 2D6 substrate : 0.194
CYP 3A4 inhibitor : 0.136
CYP 3A4 substrate : 0.339
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MEDICINAL CHEMISTRY
QED : 0.657
SAscore : 2.303
Fsp : 0
MCE-18 : 13
NPscore : -1.726
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.813
DILI : 0.953
AMES Toxicity : 0.434
Rat Oral Acute Toxicity : 0.192
FDAMDD : 0.616
Skin Sensitization : 0.09
Carcinogencity : 0.073
Eye Corrosion : 0.005
Eye Irritation : 0.949
Respiratory Toxicity : 0.955
Bioconcentration Factor : 0.746
IGC50 : 2.862
LC50FM : 3.853
LC50DM : 5.34
NR-AR : 0.648
NR-AR-LBD: 0.006
NR-AhR : 0.929
NR-Aromatase : 0.152
NR-ER : 0.922
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.964
SR-ARE : 0.844
SR-ATAD5 : 0.994
SR-HSE : 0.641
SR-MMP : 0.672
SR-p53 : 0.919
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 : 2
EXCRETION
CL : 6.809
t1/2 : 0.722
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