Canonical Smiles : C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
Inchi Key : HSTZMXCBWJGKHG-UHFFFAOYSA-N
IUPAC : 2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Pubchem ID : 393787
Smiles : C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 390.13
Volume : 380.673
Density : 1.025
nHA : 8
nHD : 6
nRot : 5
nRing : 3
Max Ring : 6
nHet: 8
fChar : 0
nRig : 19
Flexibility : 0.263
Stereo Centers : 5
TPSA : 139.84
logS : -2.054
logP: 1.112
logD7.4 : 1.886
ABSORPTION
Caco-2 Permeability : -5.839
MDCK Permeability : 0.0000143858
Pgp-inhibitor : 0.001
Pgp-substrate : 0.348
HIA : 0.646
F20% : 0.009
F30% : 0.983
DISTRIBUTION
PPB : 0.970424
VD : 1.036
BBB Penetration : 0.562
Fu : 0.0310826
METABOLISM
CYP 1A2 inhibitor : 0.105
CYP 1A2 substrate : 0.038
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.069
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.795
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.781
CYP 3A4 inhibitor : 0.08
CYP 3A4 substrate : 0.042
|
|
MEDICINAL CHEMISTRY
QED : 0.405
SAscore : 3.69
Fsp : 0.3
MCE-18 : 64.308
NPscore : 1.746
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.179
H-HT : 0.137
DILI : 0.049
AMES Toxicity : 0.262
Rat Oral Acute Toxicity : 0.114
FDAMDD : 0.032
Skin Sensitization : 0.743
Carcinogencity : 0.385
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.07
Bioconcentration Factor : 0.65
IGC50 : 3.516
LC50FM : 3.957
LC50DM : 4.818
NR-AR : 0.042
NR-AR-LBD: 0.186
NR-AhR : 0.583
NR-Aromatase : 0.388
NR-ER : 0.652
NR-ER-LBD : 0.026
NR-PPAR-gamma : 0.014
SR-ARE : 0.575
SR-ATAD5 : 0.165
SR-HSE : 0.255
SR-MMP : 0.936
SR-p53 : 0.847
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.543
t1/2 : 0.65
|