Canonical Smiles : COC1=C(C2=C(C=C1CC=C)OCO2)OC
Inchi Key : LIKYNOPXHGPMIH-UHFFFAOYSA-N
IUPAC : 4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole
Pubchem ID : 10231
Smiles : COC1=C(C2=C(C=C1CC=C)OCO2)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.09
Volume : 223.61
Density : 0.993
nHA : 4
nHD : 0
nRot : 4
nRing : 2
Max Ring : 9
nHet: 4
fChar : 0
nRig : 11
Flexibility : 0.364
Stereo Centers : 0
TPSA : 36.92
logS : -2.884
logP: 2.501
logD7.4 : 2.682
ABSORPTION
Caco-2 Permeability : -4.486
MDCK Permeability : 0.0000243645
Pgp-inhibitor : 0.02
Pgp-substrate : 0
HIA : 0.002
F20% : 0.007
F30% : 0.016
DISTRIBUTION
PPB : 0.901609
VD : 0.972
BBB Penetration : 0.307
Fu : 0.0484139
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.905
CYP 2C19 inhibitor : 0.915
CYP 2C19 substrate : 0.857
CYP 2C9 inhibitor : 0.107
CYP 2C9 substrate : 0.906
CYP 2D6 inhibitor : 0.908
CYP 2D6 substrate : 0.915
CYP 3A4 inhibitor : 0.906
CYP 3A4 substrate : 0.476
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MEDICINAL CHEMISTRY
QED : 0.731
SAscore : 2.493
Fsp : 0.333
MCE-18 : 23.375
NPscore : 0.903
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.038
H-HT : 0.04
DILI : 0.029
AMES Toxicity : 0.037
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.057
Skin Sensitization : 0.91
Carcinogencity : 0.946
Eye Corrosion : 0.076
Eye Irritation : 0.866
Respiratory Toxicity : 0.191
Bioconcentration Factor : 2.792
IGC50 : 2.44
LC50FM : 3.74
LC50DM : 5.483
NR-AR : 0.03
NR-AR-LBD: 0.14
NR-AhR : 0.904
NR-Aromatase : 0.158
NR-ER : 0.081
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.005
SR-ARE : 0.087
SR-ATAD5 : 0.366
SR-HSE : 0.137
SR-MMP : 0.215
SR-p53 : 0.683
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 : 10.23
t1/2 : 0.502
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