Canonical Smiles : COC1=CC(=CC(=C1OC)OC)CC=C
Inchi Key : BPLQKQKXWHCZSS-UHFFFAOYSA-N
IUPAC : 1,2,3-trimethoxy-5-prop-2-enylbenzene
Pubchem ID : 10248
Smiles : C=CCc1cc(OC)c(OC)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 208.11
Volume : 223.377
Density : 0.932
nHA : 3
nHD : 0
nRot : 5
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.714
Stereo Centers : 0
TPSA : 27.69
logS : -2.802
logP: 2.398
logD7.4 : 2.632
ABSORPTION
Caco-2 Permeability : -4.41
MDCK Permeability : 0.0000209312
Pgp-inhibitor : 0.06
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.017
F30% : 0.067
DISTRIBUTION
PPB : 0.848944
VD : 0.92
BBB Penetration : 0.511
Fu : 0.0834521
METABOLISM
CYP 1A2 inhibitor : 0.932
CYP 1A2 substrate : 0.954
CYP 2C19 inhibitor : 0.643
CYP 2C19 substrate : 0.913
CYP 2C9 inhibitor : 0.161
CYP 2C9 substrate : 0.845
CYP 2D6 inhibitor : 0.183
CYP 2D6 substrate : 0.925
CYP 3A4 inhibitor : 0.528
CYP 3A4 substrate : 0.676
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MEDICINAL CHEMISTRY
QED : 0.695
SAscore : 1.942
Fsp : 0.333
MCE-18 : 7
NPscore : 0.652
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.035
H-HT : 0.071
DILI : 0.068
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.107
Skin Sensitization : 0.84
Carcinogencity : 0.543
Eye Corrosion : 0.21
Eye Irritation : 0.729
Respiratory Toxicity : 0.117
Bioconcentration Factor : 2.749
IGC50 : 2.917
LC50FM : 3.899
LC50DM : 5.335
NR-AR : 0.113
NR-AR-LBD: 0.035
NR-AhR : 0.07
NR-Aromatase : 0.273
NR-ER : 0.041
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.006
SR-ARE : 0.065
SR-ATAD5 : 0.072
SR-HSE : 0.034
SR-MMP : 0.021
SR-p53 : 0.02
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.639
t1/2 : 0.856
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