Canonical Smiles : COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC4C(C(C(CO4)O)O)O)O
Inchi Key : VBASZMXRNTWFQI-UHFFFAOYSA-N
IUPAC : 7-hydroxy-3-(4-methoxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one
Pubchem ID : 44257260
Smiles : COc1ccc(-c2coc3c(OC4OCC(O)C(O)C4O)c(O)ccc3c2=O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 416.11
Volume : 395.567
Density : 1.052
nHA : 9
nHD : 4
nRot : 4
nRing : 4
Max Ring : 10
nHet: 9
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 4
TPSA : 138.82
logS : -4.169
logP: 1.126
logD7.4 : 1.96
ABSORPTION
Caco-2 Permeability : -5.858
MDCK Permeability : 0.0000115567
Pgp-inhibitor : 0.004
Pgp-substrate : 0.304
HIA : 0.253
F20% : 0.009
F30% : 0.818
DISTRIBUTION
PPB : 0.845579
VD : 0.761
BBB Penetration : 0.295
Fu : 0.114311
METABOLISM
CYP 1A2 inhibitor : 0.073
CYP 1A2 substrate : 0.126
CYP 2C19 inhibitor : 0.072
CYP 2C19 substrate : 0.073
CYP 2C9 inhibitor : 0.068
CYP 2C9 substrate : 0.674
CYP 2D6 inhibitor : 0.233
CYP 2D6 substrate : 0.572
CYP 3A4 inhibitor : 0.143
CYP 3A4 substrate : 0.069
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MEDICINAL CHEMISTRY
QED : 0.49
SAscore : 3.68
Fsp : 0.286
MCE-18 : 80.889
NPscore : 1.444
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.058
H-HT : 0.056
DILI : 0.872
AMES Toxicity : 0.286
Rat Oral Acute Toxicity : 0.095
FDAMDD : 0.029
Skin Sensitization : 0.118
Carcinogencity : 0.831
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.047
Bioconcentration Factor : 0.915
IGC50 : 4.035
LC50FM : 5.412
LC50DM : 6.327
NR-AR : 0.502
NR-AR-LBD: 0.21
NR-AhR : 0.841
NR-Aromatase : 0.884
NR-ER : 0.278
NR-ER-LBD : 0.045
NR-PPAR-gamma : 0.731
SR-ARE : 0.467
SR-ATAD5 : 0.177
SR-HSE : 0.146
SR-MMP : 0.414
SR-p53 : 0.573
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.616
t1/2 : 0.339
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