Canonical Smiles : Cc(C(=O)Oc1=Cc(=C2C(=C1)Oc(=Cc2=O)C3=Cc=C(C=C3)O)O)Oc4C(C(C(C(O4)C(=O)O)O)O)O
Inchi Key : Rieogmjfsbpalr-Uhfffaoysa-N
IUPAC : 3,4,5-Trihydroxy-6-[1-[5-Hydroxy-2-(4-Hydroxyphenyl)-4-Oxochromen-7-Yl]Oxy-1-Oxopropan-2-Yl]Oxyoxane-2-Carboxylic Acid
Pubchem ID : 44257834
Smiles : CC(OC1OC(C(=O)O)C(O)C(O)C1O)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 518.11
Volume : 477.343
Density : 1.085
nHA : 13
nHD : 6
nRot : 7
nRing : 4
Max Ring : 10
nHet: 13
fChar : 0
nRig : 26
Flexibility : 0.269
Stereo Centers : 6
TPSA : 213.42
logS : -4.082
logP: 1.369
logD7.4 : 1.135
ABSORPTION
Caco-2 Permeability : -6.362
MDCK Permeability : 0.0000609681
Pgp-inhibitor : 0
Pgp-substrate : 0.939
HIA : 0.68
F20% : 0.188
F30% : 0.998
DISTRIBUTION
PPB : 0.869603
VD : 0.372
BBB Penetration : 0.041
Fu : 0.0986201
METABOLISM
CYP 1A2 inhibitor : 0.041
CYP 1A2 substrate : 0.024
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.041
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.576
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.132
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.006
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MEDICINAL CHEMISTRY
QED : 0.189
SAscore : 4.215
Fsp : 0.292
MCE-18 : 93.032
NPscore : 1.246
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.197
DILI : 0.974
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.066
FDAMDD : 0.012
Skin Sensitization : 0.079
Carcinogencity : 0.061
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.098
Bioconcentration Factor : 0.51
IGC50 : 3.794
LC50FM : 4.739
LC50DM : 5.135
NR-AR : 0.064
NR-AR-LBD: 0.341
NR-AhR : 0.719
NR-Aromatase : 0.882
NR-ER : 0.404
NR-ER-LBD : 0.124
NR-PPAR-gamma : 0.971
SR-ARE : 0.251
SR-ATAD5 : 0.466
SR-HSE : 0.286
SR-MMP : 0.254
SR-p53 : 0.628
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 : 0.946
t1/2 : 0.767
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