Canonical Smiles : CC1C(C(CC(O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O)O
Inchi Key : GJQWEXQXMZQZBX-BFPHBORISA-N
IUPAC : 6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-7-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Pubchem ID : 21580252
Smiles : COc1cc2oc(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(=O)c2c(O)c1C1CC(O)C(O)C(C)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 576.18
Volume : 543.243
Density : 1.061
nHA : 13
nHD : 7
nRot : 6
nRing : 5
Max Ring : 10
nHet: 13
fChar : 0
nRig : 30
Flexibility : 0.2
Stereo Centers : 9
TPSA : 208.74
logS : -4.057
logP: 0.395
logD7.4 : 1.547
ABSORPTION
Caco-2 Permeability : -5.991
MDCK Permeability : 0.0000734974
Pgp-inhibitor : 0.002
Pgp-substrate : 0.988
HIA : 0.892
F20% : 0.037
F30% : 0.996
DISTRIBUTION
PPB : 0.69815
VD : 0.674
BBB Penetration : 0.377
Fu : 0.192154
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.085
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.54
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.604
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.208
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.035
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MEDICINAL CHEMISTRY
QED : 0.205
SAscore : 4.668
Fsp : 0.464
MCE-18 : 115.098
NPscore : 2.018
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 : 0.048
H-HT : 0.152
DILI : 0.888
AMES Toxicity : 0.682
Rat Oral Acute Toxicity : 0.121
FDAMDD : 0.109
Skin Sensitization : 0.031
Carcinogencity : 0.855
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.047
Bioconcentration Factor : 0.907
IGC50 : 4.158
LC50FM : 5.575
LC50DM : 6.233
NR-AR : 0.134
NR-AR-LBD: 0.221
NR-AhR : 0.85
NR-Aromatase : 0.935
NR-ER : 0.125
NR-ER-LBD : 0.056
NR-PPAR-gamma : 0.961
SR-ARE : 0.457
SR-ATAD5 : 0.671
SR-HSE : 0.425
SR-MMP : 0.653
SR-p53 : 0.912
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.887
t1/2 : 0.136
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