Canonical Smiles : CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Inchi Key : IGLUNMMNDNWZOA-LNNZMUSMSA-N
IUPAC : [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Pubchem ID : 10006384
Smiles : CC(=O)OCC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 506.11
Volume : 462.683
Density : 1.094
nHA : 13
nHD : 7
nRot : 6
nRing : 4
Max Ring : 10
nHet: 13
fChar : 0
nRig : 25
Flexibility : 0.24
Stereo Centers : 5
TPSA : 216.58
logS : -4.116
logP: 0.493
logD7.4 : 1.37
ABSORPTION
Caco-2 Permeability : -6.229
MDCK Permeability : 0.0000152311
Pgp-inhibitor : 0.006
Pgp-substrate : 0.842
HIA : 0.743
F20% : 0.057
F30% : 0.994
DISTRIBUTION
PPB : 0.856892
VD : 0.85
BBB Penetration : 0.028
Fu : 0.173987
METABOLISM
CYP 1A2 inhibitor : 0.056
CYP 1A2 substrate : 0.038
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.027
CYP 2C9 substrate : 0.299
CYP 2D6 inhibitor : 0.151
CYP 2D6 substrate : 0.171
CYP 3A4 inhibitor : 0.109
CYP 3A4 substrate : 0.016
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MEDICINAL CHEMISTRY
QED : 0.18
SAscore : 4.079
Fsp : 0.304
MCE-18 : 93.333
NPscore : 2.109
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.133
DILI : 0.979
AMES Toxicity : 0.828
Rat Oral Acute Toxicity : 0.055
FDAMDD : 0.015
Skin Sensitization : 0.091
Carcinogencity : 0.069
Eye Corrosion : 0.003
Eye Irritation : 0.115
Respiratory Toxicity : 0.02
Bioconcentration Factor : 0.844
IGC50 : 4.06
LC50FM : 5.37
LC50DM : 5.496
NR-AR : 0.026
NR-AR-LBD: 0.293
NR-AhR : 0.853
NR-Aromatase : 0.815
NR-ER : 0.323
NR-ER-LBD : 0.685
NR-PPAR-gamma : 0.931
SR-ARE : 0.363
SR-ATAD5 : 0.552
SR-HSE : 0.629
SR-MMP : 0.763
SR-p53 : 0.878
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.675
t1/2 : 0.877
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