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Details of : 2 – methoxy - 3- (2 – propenyl) phenol
Canonical Smiles : COC1=C(C(=C(C=C1)CC=C)CC2=C(C=CC(=C2O)OC)CC=C)O
Inchi Key : HXXYEYCTKBOSQZ-UHFFFAOYSA-N
IUPAC : 2-[(2-hydroxy-3-methoxy-6-prop-2-enylphenyl)methyl]-6-methoxy-3-prop-2-enylphenol
Pubchem ID : 630963
Smiles : COC1=C(C(=C(C=C1)CC=C)CC2=C(C=CC(=C2O)OC)CC=C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 340.17
Volume : 368.728
Density : 0.923
nHA : 4
nHD : 2
nRot : 8
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 14
Flexibility : 0.571
Stereo Centers : 0
TPSA : 58.92
logS : -4.723
logP: 4.512
logD7.4 : 3.352
ABSORPTION
Caco-2 Permeability : -4.632
MDCK Permeability : 0.000033093
Pgp-inhibitor : 0.997
Pgp-substrate : 0
HIA : 0.009
F20% : 0.935
F30% : 0.984
DISTRIBUTION
PPB : 1.00973
VD : 0.427
BBB Penetration : 0.01
Fu : 0.0139582
METABOLISM
CYP 1A2 inhibitor : 0.584
CYP 1A2 substrate : 0.965
CYP 2C19 inhibitor : 0.832
CYP 2C19 substrate : 0.544
CYP 2C9 inhibitor : 0.77
CYP 2C9 substrate : 0.929
CYP 2D6 inhibitor : 0.52
CYP 2D6 substrate : 0.939
CYP 3A4 inhibitor : 0.715
CYP 3A4 substrate : 0.787
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MEDICINAL CHEMISTRY
QED : 0.708
SAscore : 2.762
Fsp : 0.238
MCE-18 : 14
NPscore : 0.704
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.027
DILI : 0.027
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.329
FDAMDD : 0.032
Skin Sensitization : 0.936
Carcinogencity : 0.825
Eye Corrosion : 0.003
Eye Irritation : 0.595
Respiratory Toxicity : 0.282
Bioconcentration Factor : 1.361
IGC50 : 4.287
LC50FM : 5.247
LC50DM : 5.8
NR-AR : 0.024
NR-AR-LBD: 0.057
NR-AhR : 0.749
NR-Aromatase : 0.733
NR-ER : 0.871
NR-ER-LBD : 0.647
NR-PPAR-gamma : 0.932
SR-ARE : 0.678
SR-ATAD5 : 0.138
SR-HSE : 0.75
SR-MMP : 0.774
SR-p53 : 0.849
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.79
t1/2 : 0.862
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