Canonical Smiles : CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O
Inchi Key : HKIKAXXIWJHWLY-ZIIYPAMZSA-N
IUPAC : 7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Pubchem ID : 160190
Smiles : CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 394.13
Volume : 374.804
Density : 1.052
nHA : 9
nHD : 5
nRot : 4
nRing : 3
Max Ring : 10
nHet: 9
fChar : 0
nRig : 19
Flexibility : 0.211
Stereo Centers : 5
TPSA : 157.66
logS : -1.987
logP: -0.598
logD7.4 : -0.167
ABSORPTION
Caco-2 Permeability : -5.569
MDCK Permeability : 0.0000956297
Pgp-inhibitor : 0.002
Pgp-substrate : 0.995
HIA : 0.839
F20% : 0.07
F30% : 0.502
DISTRIBUTION
PPB : 0.740739
VD : 0.991
BBB Penetration : 0.32
Fu : 0.365625
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.101
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.488
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.778
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.185
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.076
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MEDICINAL CHEMISTRY
QED : 0.459
SAscore : 4.124
Fsp : 0.474
MCE-18 : 73.857
NPscore : 2.1
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.397
DILI : 0.957
AMES Toxicity : 0.714
Rat Oral Acute Toxicity : 0.435
FDAMDD : 0.01
Skin Sensitization : 0.073
Carcinogencity : 0.021
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.028
Bioconcentration Factor : 0.646
IGC50 : 3.291
LC50FM : 3.021
LC50DM : 4.38
NR-AR : 0.046
NR-AR-LBD: 0.008
NR-AhR : 0.693
NR-Aromatase : 0.877
NR-ER : 0.089
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.498
SR-ARE : 0.255
SR-ATAD5 : 0.022
SR-HSE : 0.014
SR-MMP : 0.265
SR-p53 : 0.45
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.754
t1/2 : 0.514
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