Canonical Smiles : COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Inchi Key : KRISWBIWIPUPNR-JQQDRUSQSA-N
IUPAC : 5-hydroxy-7-methoxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Pubchem ID : 69244238
Smiles : COc1cc(O)c2c(=O)cc(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)oc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 446.12
Volume : 421.653
Density : 1.058
nHA : 10
nHD : 5
nRot : 5
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.208
Stereo Centers : 5
TPSA : 159.05
logS : -3.856
logP: 1.625
logD7.4 : 2.003
ABSORPTION
Caco-2 Permeability : -5.602
MDCK Permeability : 0.000042393
Pgp-inhibitor : 0.003
Pgp-substrate : 0.809
HIA : 0.779
F20% : 0.017
F30% : 0.995
DISTRIBUTION
PPB : 0.788333
VD : 0.967
BBB Penetration : 0.256
Fu : 0.124073
METABOLISM
CYP 1A2 inhibitor : 0.069
CYP 1A2 substrate : 0.11
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.1
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.727
CYP 2D6 inhibitor : 0.042
CYP 2D6 substrate : 0.622
CYP 3A4 inhibitor : 0.058
CYP 3A4 substrate : 0.064
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MEDICINAL CHEMISTRY
QED : 0.37
SAscore : 3.733
Fsp : 0.318
MCE-18 : 83.621
NPscore : 1.686
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 : 0.06
H-HT : 0.062
DILI : 0.904
AMES Toxicity : 0.7
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.06
Skin Sensitization : 0.07
Carcinogencity : 0.771
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.056
Bioconcentration Factor : 0.854
IGC50 : 4.228
LC50FM : 5.028
LC50DM : 5.769
NR-AR : 0.02
NR-AR-LBD: 0.083
NR-AhR : 0.882
NR-Aromatase : 0.912
NR-ER : 0.187
NR-ER-LBD : 0.035
NR-PPAR-gamma : 0.852
SR-ARE : 0.418
SR-ATAD5 : 0.417
SR-HSE : 0.128
SR-MMP : 0.467
SR-p53 : 0.873
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 : 2.352
t1/2 : 0.234
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