Canonical Smiles : Cc(C1C(C(C(O1)Oc2=Cc(=C3C(=C2)Oc(=C(C3=O)O)C4=Cc=C(C=C4)O)O)O)O)O
Inchi Key : Pmwocsjxzddapr-Uhfffaoysa-N
IUPAC : 7-[3,4-Dihydroxy-5-(1-Hydroxyethyl)Oxolan-2-Yl]Oxy-3,5-Dihydroxy-2-(4-Hydroxyphenyl)Chromen-4-One
Pubchem ID : 73715454
Smiles : CC(O)C1OC(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 432.11
Volume : 404.357
Density : 1.069
nHA : 10
nHD : 6
nRot : 4
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 5
TPSA : 170.05
logS : -4.081
logP: 1.477
logD7.4 : 1.876
ABSORPTION
Caco-2 Permeability : -6.089
MDCK Permeability : 0.0000110238
Pgp-inhibitor : 0.004
Pgp-substrate : 0.667
HIA : 0.415
F20% : 0.008
F30% : 0.995
DISTRIBUTION
PPB : 0.926704
VD : 0.852
BBB Penetration : 0.011
Fu : 0.0614829
METABOLISM
CYP 1A2 inhibitor : 0.105
CYP 1A2 substrate : 0.056
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.086
CYP 2C9 substrate : 0.545
CYP 2D6 inhibitor : 0.211
CYP 2D6 substrate : 0.19
CYP 3A4 inhibitor : 0.071
CYP 3A4 substrate : 0.031
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MEDICINAL CHEMISTRY
QED : 0.346
SAscore : 3.985
Fsp : 0.286
MCE-18 : 85.704
NPscore : 1.968
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.092
DILI : 0.979
AMES Toxicity : 0.779
Rat Oral Acute Toxicity : 0.074
FDAMDD : 0.018
Skin Sensitization : 0.064
Carcinogencity : 0.593
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.058
Bioconcentration Factor : 0.828
IGC50 : 4.267
LC50FM : 5.12
LC50DM : 5.339
NR-AR : 0.02
NR-AR-LBD: 0.305
NR-AhR : 0.916
NR-Aromatase : 0.955
NR-ER : 0.427
NR-ER-LBD : 0.507
NR-PPAR-gamma : 0.971
SR-ARE : 0.696
SR-ATAD5 : 0.325
SR-HSE : 0.338
SR-MMP : 0.873
SR-p53 : 0.907
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.091
t1/2 : 0.596
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