Canonical Smiles : C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Inchi Key : PEFNSGRTCBGNAN-QNDFHXLGSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Pubchem ID : 5280637
Smiles : O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 448.1
Volume : 413.147
Density : 1.085
nHA : 11
nHD : 7
nRot : 4
nRing : 4
Max Ring : 10
nHet: 11
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 5
TPSA : 190.28
logS : -3.812
logP: 0.317
logD7.4 : 0.844
ABSORPTION
Caco-2 Permeability : -6.126
MDCK Permeability : 0.000029444
Pgp-inhibitor : 0.001
Pgp-substrate : 0.895
HIA : 0.864
F20% : 0.842
F30% : 0.999
DISTRIBUTION
PPB : 0.874205
VD : 0.879
BBB Penetration : 0.061
Fu : 0.115906
METABOLISM
CYP 1A2 inhibitor : 0.087
CYP 1A2 substrate : 0.048
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.205
CYP 2D6 inhibitor : 0.049
CYP 2D6 substrate : 0.209
CYP 3A4 inhibitor : 0.059
CYP 3A4 substrate : 0.019
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MEDICINAL CHEMISTRY
QED : 0.261
SAscore : 3.924
Fsp : 0.286
MCE-18 : 87.63
NPscore : 1.972
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.081
DILI : 0.95
AMES Toxicity : 0.757
Rat Oral Acute Toxicity : 0.034
FDAMDD : 0.031
Skin Sensitization : 0.346
Carcinogencity : 0.569
Eye Corrosion : 0.003
Eye Irritation : 0.031
Respiratory Toxicity : 0.061
Bioconcentration Factor : 0.819
IGC50 : 4.149
LC50FM : 4.845
LC50DM : 5.437
NR-AR : 0.012
NR-AR-LBD: 0.277
NR-AhR : 0.882
NR-Aromatase : 0.914
NR-ER : 0.273
NR-ER-LBD : 0.17
NR-PPAR-gamma : 0.932
SR-ARE : 0.476
SR-ATAD5 : 0.428
SR-HSE : 0.639
SR-MMP : 0.745
SR-p53 : 0.835
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.318
t1/2 : 0.631
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