Canonical Smiles : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
Inchi Key : RTATXGUCZHCSNG-QHWHWDPRSA-N
IUPAC : 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Pubchem ID : 5318767
Smiles : CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 594.16
Volume : 543.527
Density : 1.093
nHA : 15
nHD : 9
nRot : 6
nRing : 5
Max Ring : 10
nHet: 15
fChar : 0
nRig : 30
Flexibility : 0.2
Stereo Centers : 10
TPSA : 249.2
logS : -3.952
logP: -0.553
logD7.4 : 1.052
ABSORPTION
Caco-2 Permeability : -6.277
MDCK Permeability : 0.0000313389
Pgp-inhibitor : 0.002
Pgp-substrate : 0.977
HIA : 0.879
F20% : 0.162
F30% : 0.999
DISTRIBUTION
PPB : 0.834795
VD : 0.75
BBB Penetration : 0.128
Fu : 0.197938
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.028
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.598
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.159
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.005
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MEDICINAL CHEMISTRY
QED : 0.159
SAscore : 4.68
Fsp : 0.444
MCE-18 : 119.436
NPscore : 1.945
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 : 0.023
H-HT : 0.061
DILI : 0.98
AMES Toxicity : 0.78
Rat Oral Acute Toxicity : 0.055
FDAMDD : 0.007
Skin Sensitization : 0.02
Carcinogencity : 0.147
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.014
Bioconcentration Factor : 0.888
IGC50 : 4.02
LC50FM : 4.918
LC50DM : 5.457
NR-AR : 0.267
NR-AR-LBD: 0.594
NR-AhR : 0.861
NR-Aromatase : 0.95
NR-ER : 0.23
NR-ER-LBD : 0.124
NR-PPAR-gamma : 0.951
SR-ARE : 0.196
SR-ATAD5 : 0.544
SR-HSE : 0.184
SR-MMP : 0.793
SR-p53 : 0.818
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 : 1.218
t1/2 : 0.388
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