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Details of : 1-Allyl-2,4-Dimethoxybenzene
Canonical Smiles : COC1=CC(=C(C=C1)CC=C)OC
Inchi Key : HZLYHZSHPUFYAR-UHFFFAOYSA-N
IUPAC : 2,4-dimethoxy-1-prop-2-enylbenzene
Pubchem ID : 3083821
Smiles : COC1=CC(=C(C=C1)CC=C)OC
Click here to download sdf file
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 : -3.26
logP: 3.023
logD7.4 : 2.977
ABSORPTION
Caco-2 Permeability : -4.366
MDCK Permeability : 0.0000232581
Pgp-inhibitor : 0.01
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.021
F30% : 0.54
DISTRIBUTION
PPB : 0.921856
VD : 1.098
BBB Penetration : 0.776
Fu : 0.0388062
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.958
CYP 2C19 inhibitor : 0.917
CYP 2C19 substrate : 0.878
CYP 2C9 inhibitor : 0.239
CYP 2C9 substrate : 0.894
CYP 2D6 inhibitor : 0.819
CYP 2D6 substrate : 0.944
CYP 3A4 inhibitor : 0.54
CYP 3A4 substrate : 0.458
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MEDICINAL CHEMISTRY
QED : 0.659
SAscore : 1.827
Fsp : 0.273
MCE-18 : 6
NPscore : 0.158
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.038
H-HT : 0.077
DILI : 0.245
AMES Toxicity : 0.115
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.094
Skin Sensitization : 0.793
Carcinogencity : 0.749
Eye Corrosion : 0.594
Eye Irritation : 0.974
Respiratory Toxicity : 0.082
Bioconcentration Factor : 2.405
IGC50 : 3.35
LC50FM : 3.946
LC50DM : 4.822
NR-AR : 0.056
NR-AR-LBD: 0.01
NR-AhR : 0.172
NR-Aromatase : 0.016
NR-ER : 0.119
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.002
SR-ARE : 0.08
SR-ATAD5 : 0.037
SR-HSE : 0.014
SR-MMP : 0.025
SR-p53 : 0.012
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 : 1
EXCRETION
CL : 11.366
t1/2 : 0.653
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