Canonical Smiles : C=Ccc1=Cc2=C(C=C1)Oco2
Inchi Key : Zmqaaubtxcxric-Uhfffaoysa-N
IUPAC : 5-Prop-2-Enyl-1,3-Benzodioxole
Pubchem ID : 5144
Smiles : C=CCc1ccc2c(c1)OCO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 162.07
Volume : 171.438
Density : 0.945
nHA : 2
nHD : 0
nRot : 2
nRing : 2
Max Ring : 9
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.182
Stereo Centers : 0
TPSA : 18.46
logS : -3.525
logP: 2.843
logD7.4 : 2.669
ABSORPTION
Caco-2 Permeability : -4.376
MDCK Permeability : 0.0000333904
Pgp-inhibitor : 0.013
Pgp-substrate : 0
HIA : 0.002
F20% : 0.193
F30% : 0.97
DISTRIBUTION
PPB : 0.939015
VD : 1.023
BBB Penetration : 0.592
Fu : 0.0324425
METABOLISM
CYP 1A2 inhibitor : 0.995
CYP 1A2 substrate : 0.219
CYP 2C19 inhibitor : 0.968
CYP 2C19 substrate : 0.503
CYP 2C9 inhibitor : 0.445
CYP 2C9 substrate : 0.864
CYP 2D6 inhibitor : 0.981
CYP 2D6 substrate : 0.928
CYP 3A4 inhibitor : 0.932
CYP 3A4 substrate : 0.265
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MEDICINAL CHEMISTRY
QED : 0.62
SAscore : 2.078
Fsp : 0.2
MCE-18 : 19.5
NPscore : 0.505
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 : 0.023
H-HT : 0.043
DILI : 0.069
AMES Toxicity : 0.069
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.183
Skin Sensitization : 0.722
Carcinogencity : 0.937
Eye Corrosion : 0.296
Eye Irritation : 0.914
Respiratory Toxicity : 0.268
Bioconcentration Factor : 2.165
IGC50 : 3.214
LC50FM : 4.071
LC50DM : 4.511
NR-AR : 0.526
NR-AR-LBD: 0.247
NR-AhR : 0.89
NR-Aromatase : 0.016
NR-ER : 0.514
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.002
SR-ARE : 0.052
SR-ATAD5 : 0.628
SR-HSE : 0.126
SR-MMP : 0.091
SR-p53 : 0.114
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 : 16.485
t1/2 : 0.603
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