Canonical Smiles : C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Inchi Key : IPQKDIRUZHOIOM-IAAKTDFRSA-N
IUPAC : 5,6-dihydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Pubchem ID : 5320313
Smiles : C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 432.11
Volume : 404.357
Density : 1.069
nHA : 10
nHD : 6
nRot : 4
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 5
TPSA : 170.05
logS : -3.276
logP: 0.634
logD7.4 : 1.049
ABSORPTION
Caco-2 Permeability : -5.974
MDCK Permeability : 0.0000283481
Pgp-inhibitor : 0.008
Pgp-substrate : 0.486
HIA : 0.832
F20% : 0.563
F30% : 0.999
DISTRIBUTION
PPB : 0.821753
VD : 0.945
BBB Penetration : 0.103
Fu : 0.127162
METABOLISM
CYP 1A2 inhibitor : 0.045
CYP 1A2 substrate : 0.046
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.072
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.19
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.167
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.027
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MEDICINAL CHEMISTRY
QED : 0.31
SAscore : 3.823
Fsp : 0.286
MCE-18 : 84.259
NPscore : 1.925
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.049
H-HT : 0.06
DILI : 0.958
AMES Toxicity : 0.617
Rat Oral Acute Toxicity : 0.074
FDAMDD : 0.008
Skin Sensitization : 0.219
Carcinogencity : 0.519
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.042
Bioconcentration Factor : 0.792
IGC50 : 3.695
LC50FM : 4.1
LC50DM : 5.421
NR-AR : 0.012
NR-AR-LBD: 0.338
NR-AhR : 0.915
NR-Aromatase : 0.892
NR-ER : 0.152
NR-ER-LBD : 0.022
NR-PPAR-gamma : 0.958
SR-ARE : 0.588
SR-ATAD5 : 0.684
SR-HSE : 0.534
SR-MMP : 0.623
SR-p53 : 0.897
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.469
t1/2 : 0.615
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