Canonical Smiles : C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
Inchi Key : SBEOEJNITMVWLK-CGIYMOCNSA-N
IUPAC : 5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Pubchem ID : 44259439
Smiles : O=c1c(OC2OCC(O)C(O)C2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 450.08
Volume : 404.641
Density : 1.112
nHA : 12
nHD : 8
nRot : 3
nRing : 4
Max Ring : 10
nHet: 12
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 4
TPSA : 210.51
logS : -3.949
logP: 0.055
logD7.4 : 0.466
ABSORPTION
Caco-2 Permeability : -6.299
MDCK Permeability : 0.00000531662
Pgp-inhibitor : 0.003
Pgp-substrate : 0.609
HIA : 0.781
F20% : 0.769
F30% : 0.999
DISTRIBUTION
PPB : 0.875711
VD : 0.88
BBB Penetration : 0.016
Fu : 0.155161
METABOLISM
CYP 1A2 inhibitor : 0.089
CYP 1A2 substrate : 0.045
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.036
CYP 2C9 substrate : 0.154
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.153
CYP 3A4 inhibitor : 0.049
CYP 3A4 substrate : 0.007
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MEDICINAL CHEMISTRY
QED : 0.244
SAscore : 4.072
Fsp : 0.25
MCE-18 : 91.8
NPscore : 2.074
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.145
DILI : 0.981
AMES Toxicity : 0.728
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.068
Skin Sensitization : 0.812
Carcinogencity : 0.031
Eye Corrosion : 0.003
Eye Irritation : 0.367
Respiratory Toxicity : 0.033
Bioconcentration Factor : 0.866
IGC50 : 3.793
LC50FM : 4.755
LC50DM : 5.357
NR-AR : 0.017
NR-AR-LBD: 0.449
NR-AhR : 0.915
NR-Aromatase : 0.855
NR-ER : 0.513
NR-ER-LBD : 0.866
NR-PPAR-gamma : 0.949
SR-ARE : 0.486
SR-ATAD5 : 0.152
SR-HSE : 0.493
SR-MMP : 0.866
SR-p53 : 0.841
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.257
t1/2 : 0.89
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