|
Details of : 1-Allyl-4-(5-Allyl-2-Hydroxy-3-Methoxyphenoxy)-3-(4-Allyl-2-Methoxyphenoxy)-5-Methoxybenzene
Canonical Smiles : COC1=C(C=CC(=C1)CC=C)OC2=CC(=CC(=C2OC3=CC(=CC(=C3O)OC)CC=C)OC)CC=C
Inchi Key : FZWAPOLATYIVKF-UHFFFAOYSA-N
IUPAC : 2-methoxy-6-[2-methoxy-6-(2-methoxy-4-prop-2-enylphenoxy)-4-prop-2-enylphenoxy]-4-prop-2-enylphenol
Pubchem ID : 25231263
Smiles : C=CCc1ccc(Oc2cc(CC=C)cc(OC)c2Oc2cc(CC=C)cc(OC)c2O)c(OC)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 488.22
Volume : 522.87
Density : 0.934
nHA : 6
nHD : 1
nRot : 13
nRing : 3
Max Ring : 6
nHet: 6
fChar : 0
nRig : 21
Flexibility : 0.619
Stereo Centers : 0
TPSA : 66.38
logS : -6.831
logP: 6.774
logD7.4 : 4.226
ABSORPTION
Caco-2 Permeability : -4.717
MDCK Permeability : 0.0000149125
Pgp-inhibitor : 1
Pgp-substrate : 0
HIA : 0.008
F20% : 0.745
F30% : 0.953
DISTRIBUTION
PPB : 1.05933
VD : 0.492
BBB Penetration : 0.005
Fu : 0.0187267
METABOLISM
CYP 1A2 inhibitor : 0.575
CYP 1A2 substrate : 0.946
CYP 2C19 inhibitor : 0.84
CYP 2C19 substrate : 0.425
CYP 2C9 inhibitor : 0.796
CYP 2C9 substrate : 0.93
CYP 2D6 inhibitor : 0.112
CYP 2D6 substrate : 0.96
CYP 3A4 inhibitor : 0.769
CYP 3A4 substrate : 0.916
|
|
MEDICINAL CHEMISTRY
QED : 0.257
SAscore : 2.864
Fsp : 0.2
MCE-18 : 20
NPscore : 0.572
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 : 0.066
H-HT : 0.003
DILI : 0.127
AMES Toxicity : 0.041
Rat Oral Acute Toxicity : 0.226
FDAMDD : 0.948
Skin Sensitization : 0.962
Carcinogencity : 0.868
Eye Corrosion : 0.003
Eye Irritation : 0.114
Respiratory Toxicity : 0.086
Bioconcentration Factor : 2.976
IGC50 : 5.067
LC50FM : 6.925
LC50DM : 6.566
NR-AR : 0.341
NR-AR-LBD: 0.234
NR-AhR : 0.602
NR-Aromatase : 0.119
NR-ER : 0.494
NR-ER-LBD : 0.036
NR-PPAR-gamma : 0.811
SR-ARE : 0.846
SR-ATAD5 : 0.092
SR-HSE : 0.236
SR-MMP : 0.814
SR-p53 : 0.378
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 : 9.476
t1/2 : 0.53
|
|