Canonical Smiles : CC1C(C(CC(O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O
Inchi Key : NORMTIXLPBZOKX-FYNQTZHUSA-N
IUPAC : 6-[(2R,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Pubchem ID : 44257658
Smiles : CC1C(C(CC(O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 400.12
Volume : 386.776
Density : 1.034
nHA : 8
nHD : 5
nRot : 2
nRing : 4
Max Ring : 10
nHet: 8
fChar : 0
nRig : 24
Flexibility : 0.083
Stereo Centers : 4
TPSA : 140.59
logS : -4.039
logP: 2.722
logD7.4 : 1.973
ABSORPTION
Caco-2 Permeability : -5.304
MDCK Permeability : 0.0000049994
Pgp-inhibitor : 0.002
Pgp-substrate : 0.926
HIA : 0.637
F20% : 0.908
F30% : 0.999
DISTRIBUTION
PPB : 0.973703
VD : 0.751
BBB Penetration : 0.009
Fu : 0.0548839
METABOLISM
CYP 1A2 inhibitor : 0.2
CYP 1A2 substrate : 0.174
CYP 2C19 inhibitor : 0.045
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.317
CYP 2C9 substrate : 0.886
CYP 2D6 inhibitor : 0.041
CYP 2D6 substrate : 0.284
CYP 3A4 inhibitor : 0.062
CYP 3A4 substrate : 0.116
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MEDICINAL CHEMISTRY
QED : 0.441
SAscore : 3.96
Fsp : 0.286
MCE-18 : 84.259
NPscore : 2.11
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 : 0.046
H-HT : 0.119
DILI : 0.866
AMES Toxicity : 0.627
Rat Oral Acute Toxicity : 0.26
FDAMDD : 0.608
Skin Sensitization : 0.782
Carcinogencity : 0.201
Eye Corrosion : 0.003
Eye Irritation : 0.351
Respiratory Toxicity : 0.161
Bioconcentration Factor : 0.914
IGC50 : 4.599
LC50FM : 5.69
LC50DM : 6.115
NR-AR : 0.009
NR-AR-LBD: 0.555
NR-AhR : 0.947
NR-Aromatase : 0.926
NR-ER : 0.777
NR-ER-LBD : 0.888
NR-PPAR-gamma : 0.979
SR-ARE : 0.897
SR-ATAD5 : 0.672
SR-HSE : 0.887
SR-MMP : 0.959
SR-p53 : 0.937
Acute/Aquatic Toxicity Rule : 3
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 : 6.053
t1/2 : 0.573
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