Canonical Smiles : CC1C(C(C(C(O1)OC2=COC3=CC(=CC(=C3C2=O)O)O)O)O)O
Inchi Key : XCVOCJFOQNDTNC-ZNDRGHTASA-N
IUPAC : 5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Pubchem ID : 5488575
Smiles : CC1OC(Oc2coc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 340.08
Volume : 308.257
Density : 1.103
nHA : 9
nHD : 5
nRot : 2
nRing : 3
Max Ring : 10
nHet: 9
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 5
TPSA : 149.82
logS : -3.123
logP: -0.357
logD7.4 : 1.214
ABSORPTION
Caco-2 Permeability : -6.145
MDCK Permeability : 0.000058707
Pgp-inhibitor : 0.001
Pgp-substrate : 0.953
HIA : 0.545
F20% : 0.012
F30% : 0.883
DISTRIBUTION
PPB : 0.806719
VD : 1.046
BBB Penetration : 0.191
Fu : 0.282344
METABOLISM
CYP 1A2 inhibitor : 0.049
CYP 1A2 substrate : 0.086
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.592
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.216
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.023
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MEDICINAL CHEMISTRY
QED : 0.483
SAscore : 3.993
Fsp : 0.4
MCE-18 : 69.524
NPscore : 2.166
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.07
DILI : 0.765
AMES Toxicity : 0.574
Rat Oral Acute Toxicity : 0.208
FDAMDD : 0.027
Skin Sensitization : 0.085
Carcinogencity : 0.573
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.106
Bioconcentration Factor : 0.731
IGC50 : 3.613
LC50FM : 3.752
LC50DM : 5.223
NR-AR : 0.325
NR-AR-LBD: 0.4
NR-AhR : 0.804
NR-Aromatase : 0.031
NR-ER : 0.149
NR-ER-LBD : 0.034
NR-PPAR-gamma : 0.546
SR-ARE : 0.267
SR-ATAD5 : 0.027
SR-HSE : 0.122
SR-MMP : 0.313
SR-p53 : 0.472
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.869
t1/2 : 0.695
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