Canonical Smiles : COC1=C(C=C(C=C1)CC=C)OC
Inchi Key : ZYEMGPIYFIJGTP-UHFFFAOYSA-N
IUPAC : 1,2-dimethoxy-4-prop-2-enylbenzene
Pubchem ID : 7127
Smiles : C=CCc1ccc(OC)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 178.1
Volume : 197.29
Density : 0.903
nHA : 2
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.571
Stereo Centers : 0
TPSA : 18.46
logS : -2.942
logP: 2.54
logD7.4 : 2.648
ABSORPTION
Caco-2 Permeability : -4.338
MDCK Permeability : 0.0000255158
Pgp-inhibitor : 0.023
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.027
F30% : 0.529
DISTRIBUTION
PPB : 0.893637
VD : 1.092
BBB Penetration : 0.716
Fu : 0.0514694
METABOLISM
CYP 1A2 inhibitor : 0.958
CYP 1A2 substrate : 0.952
CYP 2C19 inhibitor : 0.862
CYP 2C19 substrate : 0.891
CYP 2C9 inhibitor : 0.281
CYP 2C9 substrate : 0.857
CYP 2D6 inhibitor : 0.469
CYP 2D6 substrate : 0.934
CYP 3A4 inhibitor : 0.545
CYP 3A4 substrate : 0.584
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MEDICINAL CHEMISTRY
QED : 0.659
SAscore : 1.737
Fsp : 0.273
MCE-18 : 6
NPscore : 0.385
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.039
H-HT : 0.067
DILI : 0.284
AMES Toxicity : 0.044
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.102
Skin Sensitization : 0.717
Carcinogencity : 0.798
Eye Corrosion : 0.36
Eye Irritation : 0.879
Respiratory Toxicity : 0.13
Bioconcentration Factor : 2.528
IGC50 : 3.193
LC50FM : 3.93
LC50DM : 5.246
NR-AR : 0.096
NR-AR-LBD: 0.02
NR-AhR : 0.042
NR-Aromatase : 0.025
NR-ER : 0.088
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.003
SR-ARE : 0.066
SR-ATAD5 : 0.027
SR-HSE : 0.034
SR-MMP : 0.02
SR-p53 : 0.008
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 : 11.466
t1/2 : 0.848
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