Canonical Smiles : C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Inchi Key : KMOUJOKENFFTPU-NFRVFMFJSA-N
IUPAC : 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Pubchem ID : 44257792
Smiles : O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
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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 : -3.852
logP: 0.954
logD7.4 : 1.549
ABSORPTION
Caco-2 Permeability : -5.896
MDCK Permeability : 0.00003235
Pgp-inhibitor : 0.001
Pgp-substrate : 0.869
HIA : 0.794
F20% : 0.461
F30% : 0.999
DISTRIBUTION
PPB : 0.882402
VD : 0.907
BBB Penetration : 0.107
Fu : 0.111584
METABOLISM
CYP 1A2 inhibitor : 0.082
CYP 1A2 substrate : 0.049
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.515
CYP 2D6 inhibitor : 0.039
CYP 2D6 substrate : 0.259
CYP 3A4 inhibitor : 0.041
CYP 3A4 substrate : 0.035
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MEDICINAL CHEMISTRY
QED : 0.331
SAscore : 3.804
Fsp : 0.286
MCE-18 : 84.259
NPscore : 1.934
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.045
H-HT : 0.066
DILI : 0.924
AMES Toxicity : 0.693
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.019
Skin Sensitization : 0.117
Carcinogencity : 0.782
Eye Corrosion : 0.003
Eye Irritation : 0.019
Respiratory Toxicity : 0.052
Bioconcentration Factor : 0.759
IGC50 : 4.222
LC50FM : 4.804
LC50DM : 5.387
NR-AR : 0.011
NR-AR-LBD: 0.169
NR-AhR : 0.891
NR-Aromatase : 0.921
NR-ER : 0.332
NR-ER-LBD : 0.088
NR-PPAR-gamma : 0.885
SR-ARE : 0.487
SR-ATAD5 : 0.434
SR-HSE : 0.387
SR-MMP : 0.696
SR-p53 : 0.871
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.682
t1/2 : 0.415
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