Canonical Smiles : C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Inchi Key : KYQZWONCHDNPDP-QNDFHXLGSA-N
IUPAC : 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Pubchem ID : 107971
Smiles : C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 416.11
Volume : 395.567
Density : 1.052
nHA : 9
nHD : 5
nRot : 4
nRing : 4
Max Ring : 10
nHet: 9
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 5
TPSA : 149.82
logS : -3.973
logP: 0.109
logD7.4 : 1.579
ABSORPTION
Caco-2 Permeability : -5.788
MDCK Permeability : 0.0000453495
Pgp-inhibitor : 0.001
Pgp-substrate : 0.167
HIA : 0.633
F20% : 0.01
F30% : 0.985
DISTRIBUTION
PPB : 0.871526
VD : 0.925
BBB Penetration : 0.349
Fu : 0.0847537
METABOLISM
CYP 1A2 inhibitor : 0.074
CYP 1A2 substrate : 0.043
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.494
CYP 2D6 inhibitor : 0.099
CYP 2D6 substrate : 0.571
CYP 3A4 inhibitor : 0.034
CYP 3A4 substrate : 0.052
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MEDICINAL CHEMISTRY
QED : 0.406
SAscore : 3.66
Fsp : 0.286
MCE-18 : 80.889
NPscore : 1.539
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 : 0.054
H-HT : 0.049
DILI : 0.671
AMES Toxicity : 0.197
Rat Oral Acute Toxicity : 0.143
FDAMDD : 0.013
Skin Sensitization : 0.075
Carcinogencity : 0.893
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.028
Bioconcentration Factor : 0.803
IGC50 : 4.307
LC50FM : 5.139
LC50DM : 5.935
NR-AR : 0.398
NR-AR-LBD: 0.085
NR-AhR : 0.68
NR-Aromatase : 0.774
NR-ER : 0.521
NR-ER-LBD : 0.069
NR-PPAR-gamma : 0.161
SR-ARE : 0.446
SR-ATAD5 : 0.222
SR-HSE : 0.129
SR-MMP : 0.486
SR-p53 : 0.783
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.267
t1/2 : 0.297
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