Canonical Smiles : COC1=C2C(=C3C(=C1)C(=O)C=C(O3)C4=CC(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)C=CO2
Inchi Key : BCMOCRMQUUKQHC-UAYPHJAASA-N
IUPAC : 6-methoxy-2-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]furo[2,3-h]chromen-4-one
Pubchem ID : 44257582
Smiles : COc1cc2c(=O)cc(-c3cccc(OC4OC(CO)C(O)C(O)C4O)c3)oc2c2ccoc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 470.12
Volume : 445.052
Density : 1.056
nHA : 10
nHD : 4
nRot : 5
nRing : 5
Max Ring : 13
nHet: 10
fChar : 0
nRig : 28
Flexibility : 0.179
Stereo Centers : 5
TPSA : 151.96
logS : -4.057
logP: 1.823
logD7.4 : 2.375
ABSORPTION
Caco-2 Permeability : -5.707
MDCK Permeability : 0.0000575092
Pgp-inhibitor : 0.006
Pgp-substrate : 0.633
HIA : 0.803
F20% : 0.027
F30% : 0.987
DISTRIBUTION
PPB : 0.697505
VD : 0.952
BBB Penetration : 0.235
Fu : 0.1929
METABOLISM
CYP 1A2 inhibitor : 0.056
CYP 1A2 substrate : 0.122
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.106
CYP 2C9 inhibitor : 0.033
CYP 2C9 substrate : 0.429
CYP 2D6 inhibitor : 0.044
CYP 2D6 substrate : 0.366
CYP 3A4 inhibitor : 0.077
CYP 3A4 substrate : 0.067
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MEDICINAL CHEMISTRY
QED : 0.337
SAscore : 4.002
Fsp : 0.292
MCE-18 : 96.355
NPscore : 1.565
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.27
DILI : 0.976
AMES Toxicity : 0.607
Rat Oral Acute Toxicity : 0.191
FDAMDD : 0.121
Skin Sensitization : 0.039
Carcinogencity : 0.947
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.348
Bioconcentration Factor : 1.067
IGC50 : 4.122
LC50FM : 5.802
LC50DM : 5.655
NR-AR : 0.318
NR-AR-LBD: 0.098
NR-AhR : 0.933
NR-Aromatase : 0.917
NR-ER : 0.186
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.58
SR-ARE : 0.49
SR-ATAD5 : 0.29
SR-HSE : 0.064
SR-MMP : 0.404
SR-p53 : 0.791
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.021
t1/2 : 0.288
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