Canonical Smiles : CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
Inchi Key : DCYOADKBABEMIQ-OWMUPTOHSA-N
IUPAC : 5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Pubchem ID : 5281673
Smiles : CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 464.1
Volume : 421.937
Density : 1.1
nHA : 12
nHD : 8
nRot : 3
nRing : 4
Max Ring : 10
nHet: 12
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 5
TPSA : 210.51
logS : -3.962
logP: 0.438
logD7.4 : 0.909
ABSORPTION
Caco-2 Permeability : -6.267
MDCK Permeability : 0.00000663605
Pgp-inhibitor : 0.003
Pgp-substrate : 0.584
HIA : 0.698
F20% : 0.09
F30% : 0.997
DISTRIBUTION
PPB : 0.877125
VD : 0.903
BBB Penetration : 0.009
Fu : 0.14295
METABOLISM
CYP 1A2 inhibitor : 0.079
CYP 1A2 substrate : 0.063
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.031
CYP 2C9 substrate : 0.218
CYP 2D6 inhibitor : 0.038
CYP 2D6 substrate : 0.164
CYP 3A4 inhibitor : 0.043
CYP 3A4 substrate : 0.011
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MEDICINAL CHEMISTRY
QED : 0.244
SAscore : 4.149
Fsp : 0.286
MCE-18 : 94.37
NPscore : 2.192
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.164
DILI : 0.982
AMES Toxicity : 0.728
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.234
Skin Sensitization : 0.603
Carcinogencity : 0.034
Eye Corrosion : 0.003
Eye Irritation : 0.171
Respiratory Toxicity : 0.047
Bioconcentration Factor : 0.916
IGC50 : 3.839
LC50FM : 4.785
LC50DM : 5.424
NR-AR : 0.032
NR-AR-LBD: 0.64
NR-AhR : 0.925
NR-Aromatase : 0.889
NR-ER : 0.574
NR-ER-LBD : 0.9
NR-PPAR-gamma : 0.957
SR-ARE : 0.592
SR-ATAD5 : 0.3
SR-HSE : 0.579
SR-MMP : 0.906
SR-p53 : 0.854
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.262
t1/2 : 0.873
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