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Details of : 2-Ethylthiophene
Canonical Smiles : CCC1=CC=CS1
Inchi Key : JCCCMAAJYSNBPR-UHFFFAOYSA-N
IUPAC : 2-ethylthiophene
Pubchem ID : 13388
Smiles : CCC1=CC=CS1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 112.03
Volume : 117.012
Density : 0.957
nHA : 0
nHD : 0
nRot : 1
nRing : 1
Max Ring : 5
nHet: 1
fChar : 0
nRig : 5
Flexibility : 0.2
Stereo Centers : 0
TPSA : 0
logS : -2.736
logP: 2.756
logD7.4 : 2.744
ABSORPTION
Caco-2 Permeability : -4.003
MDCK Permeability : 0.0000741007
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.162
F30% : 0.941
DISTRIBUTION
PPB : 0.914485
VD : 3.151
BBB Penetration : 0.74
Fu : 0.104146
METABOLISM
CYP 1A2 inhibitor : 0.982
CYP 1A2 substrate : 0.927
CYP 2C19 inhibitor : 0.808
CYP 2C19 substrate : 0.434
CYP 2C9 inhibitor : 0.292
CYP 2C9 substrate : 0.457
CYP 2D6 inhibitor : 0.929
CYP 2D6 substrate : 0.761
CYP 3A4 inhibitor : 0.056
CYP 3A4 substrate : 0.4
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MEDICINAL CHEMISTRY
QED : 0.523
SAscore : 1.959
Fsp : 0.333
MCE-18 : 4
NPscore : -2.729
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 : 0.038
H-HT : 0.042
DILI : 0.257
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.034
FDAMDD : 0.018
Skin Sensitization : 0.438
Carcinogencity : 0.125
Eye Corrosion : 0.988
Eye Irritation : 0.995
Respiratory Toxicity : 0.352
Bioconcentration Factor : 1.192
IGC50 : 2.911
LC50FM : 3.602
LC50DM : 3.434
NR-AR : 0.004
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.005
NR-ER : 0.584
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.03
SR-ARE : 0.024
SR-ATAD5 : 0.012
SR-HSE : 0.162
SR-MMP : 0.019
SR-p53 : 0.005
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 : 8.717
t1/2 : 0.433
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