Canonical Smiles : C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
Inchi Key : AWENDZQUFCJISN-UHFFFAOYSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Pubchem ID : 12309899
Smiles : O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 434.12
Volume : 406.993
Density : 1.067
nHA : 10
nHD : 6
nRot : 4
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 6
TPSA : 166.14
logS : -3.881
logP: -0.319
logD7.4 : 0.93
ABSORPTION
Caco-2 Permeability : -6.328
MDCK Permeability : 0.000025479
Pgp-inhibitor : 0.002
Pgp-substrate : 0.323
HIA : 0.843
F20% : 0.015
F30% : 0.998
DISTRIBUTION
PPB : 0.846963
VD : 0.557
BBB Penetration : 0.667
Fu : 0.165366
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.039
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.53
CYP 2D6 inhibitor : 0.052
CYP 2D6 substrate : 0.281
CYP 3A4 inhibitor : 0.05
CYP 3A4 substrate : 0.135
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MEDICINAL CHEMISTRY
QED : 0.36
SAscore : 3.99
Fsp : 0.381
MCE-18 : 87.069
NPscore : 1.929
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.099
DILI : 0.889
AMES Toxicity : 0.614
Rat Oral Acute Toxicity : 0.355
FDAMDD : 0.025
Skin Sensitization : 0.17
Carcinogencity : 0.92
Eye Corrosion : 0.003
Eye Irritation : 0.023
Respiratory Toxicity : 0.044
Bioconcentration Factor : 0.8
IGC50 : 4.713
LC50FM : 6.227
LC50DM : 5.725
NR-AR : 0.017
NR-AR-LBD: 0.368
NR-AhR : 0.732
NR-Aromatase : 0.51
NR-ER : 0.214
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.894
SR-ARE : 0.446
SR-ATAD5 : 0.399
SR-HSE : 0.563
SR-MMP : 0.687
SR-p53 : 0.612
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.431
t1/2 : 0.442
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