Canonical Smiles : COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=C(C=C3)C=CC4=CC(=CC(=C4)O)O)CO
Inchi Key : KDMFHGGHQLUIRH-OOODPRFPSA-N
IUPAC : 5-[(E)-2-[(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol
Pubchem ID : 10366595
Smiles : COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=C(C=C3)C=CC4=CC(=CC(=C4)O)O)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 452.15
Volume : 450.687
Density : 1.003
nHA : 8
nHD : 4
nRot : 6
nRing : 4
Max Ring : 10
nHet: 8
fChar : 0
nRig : 24
Flexibility : 0.25
Stereo Centers : 2
TPSA : 117.84
logS : -3.994
logP: 3.265
logD7.4 : 3.307
ABSORPTION
Caco-2 Permeability : -5.594
MDCK Permeability : 0.0000144756
Pgp-inhibitor : 0.333
Pgp-substrate : 0.038
HIA : 0.06
F20% : 0.016
F30% : 0.178
DISTRIBUTION
PPB : 0.976376
VD : 0.642
BBB Penetration : 0.025
Fu : 0.0326351
METABOLISM
CYP 1A2 inhibitor : 0.245
CYP 1A2 substrate : 0.478
CYP 2C19 inhibitor : 0.101
CYP 2C19 substrate : 0.097
CYP 2C9 inhibitor : 0.481
CYP 2C9 substrate : 0.852
CYP 2D6 inhibitor : 0.158
CYP 2D6 substrate : 0.918
CYP 3A4 inhibitor : 0.793
CYP 3A4 substrate : 0.562
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MEDICINAL CHEMISTRY
QED : 0.417
SAscore : 3.458
Fsp : 0.2
MCE-18 : 75.2
NPscore : 1.367
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.206
H-HT : 0.614
DILI : 0.059
AMES Toxicity : 0.134
Rat Oral Acute Toxicity : 0.073
FDAMDD : 0.788
Skin Sensitization : 0.949
Carcinogencity : 0.057
Eye Corrosion : 0.003
Eye Irritation : 0.022
Respiratory Toxicity : 0.238
Bioconcentration Factor : 1.322
IGC50 : 4.578
LC50FM : 5.681
LC50DM : 6.382
NR-AR : 0.519
NR-AR-LBD: 0.318
NR-AhR : 0.917
NR-Aromatase : 0.806
NR-ER : 0.811
NR-ER-LBD : 0.831
NR-PPAR-gamma : 0.945
SR-ARE : 0.898
SR-ATAD5 : 0.78
SR-HSE : 0.881
SR-MMP : 0.978
SR-p53 : 0.961
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.73
t1/2 : 0.801
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