Canonical Smiles : COC1=CC2=C(C=C1CC=C)OCO2
Inchi Key : FYRHTIWFKXZWAD-UHFFFAOYSA-N
IUPAC : 5-methoxy-6-prop-2-enyl-1,3-benzodioxole
Pubchem ID : 95289
Smiles : C=CCc1cc2c(cc1OC)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 : -3.453
logP: 2.902
logD7.4 : 2.854
ABSORPTION
Caco-2 Permeability : -4.444
MDCK Permeability : 0.0000290223
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.002
F20% : 0.019
F30% : 0.896
DISTRIBUTION
PPB : 0.93606
VD : 1.155
BBB Penetration : 0.552
Fu : 0.0347874
METABOLISM
CYP 1A2 inhibitor : 0.991
CYP 1A2 substrate : 0.671
CYP 2C19 inhibitor : 0.95
CYP 2C19 substrate : 0.732
CYP 2C9 inhibitor : 0.183
CYP 2C9 substrate : 0.903
CYP 2D6 inhibitor : 0.964
CYP 2D6 substrate : 0.934
CYP 3A4 inhibitor : 0.912
CYP 3A4 substrate : 0.322
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MEDICINAL CHEMISTRY
QED : 0.687
SAscore : 2.224
Fsp : 0.273
MCE-18 : 21.429
NPscore : 0.705
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 : 0.038
DILI : 0.286
AMES Toxicity : 0.05
Rat Oral Acute Toxicity : 0.026
FDAMDD : 0.079
Skin Sensitization : 0.642
Carcinogencity : 0.96
Eye Corrosion : 0.09
Eye Irritation : 0.783
Respiratory Toxicity : 0.412
Bioconcentration Factor : 2.18
IGC50 : 2.922
LC50FM : 3.914
LC50DM : 4.488
NR-AR : 0.605
NR-AR-LBD: 0.196
NR-AhR : 0.901
NR-Aromatase : 0.053
NR-ER : 0.272
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.002
SR-ARE : 0.047
SR-ATAD5 : 0.236
SR-HSE : 0.065
SR-MMP : 0.16
SR-p53 : 0.635
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 : 14.855
t1/2 : 0.613
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