Canonical Smiles : COC1=CC(=CC(=C1O)OC)C2C(OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO
Inchi Key : IXSZNNRKGDOXQI-YJBOKZPZSA-N
IUPAC : (2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Pubchem ID : 13965876
Smiles : COC1=CC(=CC(=C1O)OC)C2C(OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 416.11
Volume : 395.567
Density : 1.052
nHA : 9
nHD : 2
nRot : 5
nRing : 4
Max Ring : 14
nHet: 9
fChar : 0
nRig : 23
Flexibility : 0.217
Stereo Centers : 2
TPSA : 116.82
logS : -4.177
logP: 1.436
logD7.4 : 1.935
ABSORPTION
Caco-2 Permeability : -5.005
MDCK Permeability : 0.000028756
Pgp-inhibitor : 0.992
Pgp-substrate : 0.001
HIA : 0.024
F20% : 0.005
F30% : 0.005
DISTRIBUTION
PPB : 0.706421
VD : 0.814
BBB Penetration : 0.258
Fu : 0.291946
METABOLISM
CYP 1A2 inhibitor : 0.054
CYP 1A2 substrate : 0.91
CYP 2C19 inhibitor : 0.064
CYP 2C19 substrate : 0.717
CYP 2C9 inhibitor : 0.264
CYP 2C9 substrate : 0.724
CYP 2D6 inhibitor : 0.1
CYP 2D6 substrate : 0.663
CYP 3A4 inhibitor : 0.579
CYP 3A4 substrate : 0.876
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MEDICINAL CHEMISTRY
QED : 0.605
SAscore : 3.511
Fsp : 0.286
MCE-18 : 75.556
NPscore : 1.762
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.172
H-HT : 0.493
DILI : 0.921
AMES Toxicity : 0.073
Rat Oral Acute Toxicity : 0.489
FDAMDD : 0.289
Skin Sensitization : 0.508
Carcinogencity : 0.188
Eye Corrosion : 0.003
Eye Irritation : 0.021
Respiratory Toxicity : 0.023
Bioconcentration Factor : 1.508
IGC50 : 3.435
LC50FM : 5.549
LC50DM : 6.38
NR-AR : 0.391
NR-AR-LBD: 0.129
NR-AhR : 0.777
NR-Aromatase : 0.628
NR-ER : 0.138
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.895
SR-ARE : 0.525
SR-ATAD5 : 0.788
SR-HSE : 0.334
SR-MMP : 0.67
SR-p53 : 0.924
Acute/Aquatic Toxicity Rule : 2
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 : 7.187
t1/2 : 0.604
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