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Details of : 3-(5-Allyl-2-Hydroxy-3-Methoxyphenyl)-1-(4-Hydroxy-3-Methoxyphenoxy)-Prop-1-Ene
Canonical Smiles : COC1=CC(=CC(=C1O)CC=COC2=CC(=C(C=C2)O)OC)CC=C
Inchi Key : VRELCUVYUBGICK-BJMVGYQFSA-N
IUPAC : 2-[(E)-3-(4-hydroxy-3-methoxyphenoxy)prop-2-enyl]-6-methoxy-4-prop-2-enylphenol
Pubchem ID : 25231264
Smiles : C=CCc1cc(CC=COc2ccc(O)c(OC)c2)c(O)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.15
Volume : 360.223
Density : 0.95
nHA : 5
nHD : 2
nRot : 8
nRing : 2
Max Ring : 6
nHet: 5
fChar : 0
nRig : 14
Flexibility : 0.571
Stereo Centers : 0
TPSA : 68.15
logS : -4.595
logP: 3.68
logD7.4 : 3.542
ABSORPTION
Caco-2 Permeability : -4.713
MDCK Permeability : 0.0000210323
Pgp-inhibitor : 0.913
Pgp-substrate : 0
HIA : 0.007
F20% : 0.541
F30% : 0.774
DISTRIBUTION
PPB : 0.991494
VD : 0.607
BBB Penetration : 0.032
Fu : 0.0196861
METABOLISM
CYP 1A2 inhibitor : 0.923
CYP 1A2 substrate : 0.937
CYP 2C19 inhibitor : 0.744
CYP 2C19 substrate : 0.351
CYP 2C9 inhibitor : 0.764
CYP 2C9 substrate : 0.892
CYP 2D6 inhibitor : 0.946
CYP 2D6 substrate : 0.933
CYP 3A4 inhibitor : 0.907
CYP 3A4 substrate : 0.629
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MEDICINAL CHEMISTRY
QED : 0.561
SAscore : 2.744
Fsp : 0.2
MCE-18 : 13
NPscore : 1.126
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.061
H-HT : 0.219
DILI : 0.032
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.048
FDAMDD : 0.956
Skin Sensitization : 0.955
Carcinogencity : 0.937
Eye Corrosion : 0.004
Eye Irritation : 0.731
Respiratory Toxicity : 0.652
Bioconcentration Factor : 2.196
IGC50 : 4.705
LC50FM : 5.139
LC50DM : 6.43
NR-AR : 0.026
NR-AR-LBD: 0.03
NR-AhR : 0.808
NR-Aromatase : 0.108
NR-ER : 0.791
NR-ER-LBD : 0.07
NR-PPAR-gamma : 0.613
SR-ARE : 0.744
SR-ATAD5 : 0.426
SR-HSE : 0.68
SR-MMP : 0.806
SR-p53 : 0.67
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.889
t1/2 : 0.908
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