Canonical Smiles : COC1=CC(=CC2=C1OCO2)CC=C
Inchi Key : BNWJOHGLIBDBOB-UHFFFAOYSA-N
IUPAC : 4-methoxy-6-prop-2-enyl-1,3-benzodioxole
Pubchem ID : 4276
Smiles : C=CCc1cc(OC)c2c(c1)OCO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 192.08
Volume : 197.524
Density : 0.972
nHA : 3
nHD : 0
nRot : 3
nRing : 2
Max Ring : 9
nHet: 3
fChar : 0
nRig : 11
Flexibility : 0.273
Stereo Centers : 0
TPSA : 27.69
logS : -3.247
logP: 2.665
logD7.4 : 2.743
ABSORPTION
Caco-2 Permeability : -4.415
MDCK Permeability : 0.0000280704
Pgp-inhibitor : 0.019
Pgp-substrate : 0
HIA : 0.002
F20% : 0.015
F30% : 0.526
DISTRIBUTION
PPB : 0.919385
VD : 1.226
BBB Penetration : 0.374
Fu : 0.0292276
METABOLISM
CYP 1A2 inhibitor : 0.99
CYP 1A2 substrate : 0.683
CYP 2C19 inhibitor : 0.941
CYP 2C19 substrate : 0.765
CYP 2C9 inhibitor : 0.283
CYP 2C9 substrate : 0.894
CYP 2D6 inhibitor : 0.969
CYP 2D6 substrate : 0.925
CYP 3A4 inhibitor : 0.933
CYP 3A4 substrate : 0.352
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MEDICINAL CHEMISTRY
QED : 0.687
SAscore : 2.331
Fsp : 0.273
MCE-18 : 21.429
NPscore : 1.028
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.051
DILI : 0.047
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.259
Skin Sensitization : 0.884
Carcinogencity : 0.949
Eye Corrosion : 0.328
Eye Irritation : 0.813
Respiratory Toxicity : 0.411
Bioconcentration Factor : 2.395
IGC50 : 2.931
LC50FM : 3.902
LC50DM : 4.662
NR-AR : 0.411
NR-AR-LBD: 0.186
NR-AhR : 0.887
NR-Aromatase : 0.052
NR-ER : 0.216
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.046
SR-ATAD5 : 0.086
SR-HSE : 0.074
SR-MMP : 0.082
SR-p53 : 0.345
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 : 14.28
t1/2 : 0.691
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