Canonical Smiles : Cc=Cc1=Cc2=C(C=C1)Oc(C2C)(C)C
Inchi Key : Yxepehfxxorwgp-Aatrikpksa-N
IUPAC : 2,2,3-Trimethyl-5-[(E)-Prop-1-Enyl]-3H-1-Benzofuran
Pubchem ID : 12306853
Smiles : CC=Cc1ccc2c(c1)C(C)C(C)(C)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 202.14
Volume : 231.832
Density : 0.872
nHA : 1
nHD : 0
nRot : 1
nRing : 2
Max Ring : 9
nHet: 1
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 1
TPSA : 9.23
logS : -3.814
logP: 4.833
logD7.4 : 4.458
ABSORPTION
Caco-2 Permeability : -4.709
MDCK Permeability : 0.0000220012
Pgp-inhibitor : 0.989
Pgp-substrate : 0.005
HIA : 0.01
F20% : 0.035
F30% : 0.79
DISTRIBUTION
PPB : 0.977413
VD : 4.486
BBB Penetration : 0.545
Fu : 0.0271148
METABOLISM
CYP 1A2 inhibitor : 0.947
CYP 1A2 substrate : 0.946
CYP 2C19 inhibitor : 0.396
CYP 2C19 substrate : 0.89
CYP 2C9 inhibitor : 0.409
CYP 2C9 substrate : 0.828
CYP 2D6 inhibitor : 0.073
CYP 2D6 substrate : 0.717
CYP 3A4 inhibitor : 0.048
CYP 3A4 substrate : 0.605
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MEDICINAL CHEMISTRY
QED : 0.669
SAscore : 3.143
Fsp : 0.429
MCE-18 : 41.6
NPscore : 1.612
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.06
H-HT : 0.91
DILI : 0.098
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.927
Skin Sensitization : 0.45
Carcinogencity : 0.601
Eye Corrosion : 0.004
Eye Irritation : 0.188
Respiratory Toxicity : 0.663
Bioconcentration Factor : 2.881
IGC50 : 4.022
LC50FM : 5.079
LC50DM : 5.147
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.018
NR-Aromatase : 0.085
NR-ER : 0.367
NR-ER-LBD : 0.234
NR-PPAR-gamma : 0.003
SR-ARE : 0.079
SR-ATAD5 : 0.008
SR-HSE : 0.017
SR-MMP : 0.368
SR-p53 : 0.036
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 : 5.656
t1/2 : 0.229
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