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Details of : 2-Methylthiophene
Canonical Smiles : Cc1=Cc=Cs1
Inchi Key : Xqqbuapqhnyyrs-Uhfffaoysa-N
IUPAC : 2-Methylthiophene
Pubchem ID : 11126
Smiles : Cc1cccs1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 98.02
Volume : 99.716
Density : 0.983
nHA : 0
nHD : 0
nRot : 0
nRing : 1
Max Ring : 5
nHet: 1
fChar : 0
nRig : 5
Flexibility : 0
Stereo Centers : 0
TPSA : 0
logS : -2.289
logP: 2.202
logD7.4 : 2.185
ABSORPTION
Caco-2 Permeability : -4.013
MDCK Permeability : 0.0000568089
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.01
F30% : 0.191
DISTRIBUTION
PPB : 0.789925
VD : 2.486
BBB Penetration : 0.796
Fu : 0.221023
METABOLISM
CYP 1A2 inhibitor : 0.955
CYP 1A2 substrate : 0.942
CYP 2C19 inhibitor : 0.74
CYP 2C19 substrate : 0.727
CYP 2C9 inhibitor : 0.082
CYP 2C9 substrate : 0.744
CYP 2D6 inhibitor : 0.806
CYP 2D6 substrate : 0.904
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.413
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MEDICINAL CHEMISTRY
QED : 0.466
SAscore : 2.648
Fsp : 0.2
MCE-18 : 4
NPscore : -1.968
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 : 0.026
DILI : 0.22
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.047
FDAMDD : 0.073
Skin Sensitization : 0.477
Carcinogencity : 0.122
Eye Corrosion : 0.989
Eye Irritation : 0.996
Respiratory Toxicity : 0.877
Bioconcentration Factor : 0.95
IGC50 : 2.731
LC50FM : 3.741
LC50DM : 3.412
NR-AR : 0.002
NR-AR-LBD: 0.002
NR-AhR : 0.013
NR-Aromatase : 0.004
NR-ER : 0.559
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.008
SR-ARE : 0.02
SR-ATAD5 : 0.024
SR-HSE : 0.15
SR-MMP : 0.009
SR-p53 : 0.003
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 : 1
EXCRETION
CL : 8.602
t1/2 : 0.641
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