Canonical Smiles : CC1=C(C=C(C=C1OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)C=C
Inchi Key : ALKNIMHUPXLKRN-GCSUUFGQSA-O
IUPAC : (2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Pubchem ID : 157010023
Smiles : C=Cc1cc(-c2[o+]c3cc(O)cc(O)c3cc2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 487.16
Volume : 472.223
Density : 1.032
nHA : 10
nHD : 6
nRot : 6
nRing : 4
Max Ring : 10
nHet: 10
fChar : 1
nRig : 24
Flexibility : 0.25
Stereo Centers : 5
TPSA : 160.37
logS : -3.567
logP: 2.73
logD7.4 : 2.686
ABSORPTION
Caco-2 Permeability : -5.917
MDCK Permeability : 0.00000611761
Pgp-inhibitor : 0.003
Pgp-substrate : 0.951
HIA : 0.62
F20% : 0.01
F30% : 0.584
DISTRIBUTION
PPB : 0.909879
VD : 1.021
BBB Penetration : 0.09
Fu : 0.107687
METABOLISM
CYP 1A2 inhibitor : 0.053
CYP 1A2 substrate : 0.093
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.141
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.376
CYP 2D6 inhibitor : 0.037
CYP 2D6 substrate : 0.245
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.052
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MEDICINAL CHEMISTRY
QED : 0.284
SAscore : 4.456
Fsp : 0.32
MCE-18 : 89.182
NPscore : 1.946
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.162
DILI : 0.936
AMES Toxicity : 0.69
Rat Oral Acute Toxicity : 0.087
FDAMDD : 0.832
Skin Sensitization : 0.027
Carcinogencity : 0.122
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.072
Bioconcentration Factor : 1.296
IGC50 : 4.889
LC50FM : 5.48
LC50DM : 5.817
NR-AR : 0.402
NR-AR-LBD: 0.624
NR-AhR : 0.93
NR-Aromatase : 0.916
NR-ER : 0.328
NR-ER-LBD : 0.097
NR-PPAR-gamma : 0.865
SR-ARE : 0.538
SR-ATAD5 : 0.466
SR-HSE : 0.799
SR-MMP : 0.918
SR-p53 : 0.918
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.409
t1/2 : 0.635
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