Canonical Smiles : C1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O.[Cl-]
Inchi Key : ORTBMTXABUAMJS-VGEDXCMYSA-N
IUPAC : (2S,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol;chloride
Pubchem ID : 24721044
Smiles : Oc1cc(O)c2cc(OC3OCC(O)C(O)C3O)c(-c3ccc(O)c(O)c3)[o+]c2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 419.1
Volume : 388.379
Density : 1.079
nHA : 10
nHD : 7
nRot : 3
nRing : 4
Max Ring : 10
nHet: 10
fChar : 1
nRig : 23
Flexibility : 0.13
Stereo Centers : 4
TPSA : 171.37
logS : -3.787
logP: 0.915
logD7.4 : 1.755
ABSORPTION
Caco-2 Permeability : -6.286
MDCK Permeability : 0.00000472258
Pgp-inhibitor : 0.003
Pgp-substrate : 0.829
HIA : 0.729
F20% : 0.924
F30% : 0.999
DISTRIBUTION
PPB : 0.911414
VD : 0.834
BBB Penetration : 0.041
Fu : 0.130399
METABOLISM
CYP 1A2 inhibitor : 0.15
CYP 1A2 substrate : 0.054
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.191
CYP 2D6 inhibitor : 0.048
CYP 2D6 substrate : 0.205
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.014
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MEDICINAL CHEMISTRY
QED : 0.24
SAscore : 4.192
Fsp : 0.25
MCE-18 : 85
NPscore : 1.991
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.101
DILI : 0.961
AMES Toxicity : 0.786
Rat Oral Acute Toxicity : 0.074
FDAMDD : 0.122
Skin Sensitization : 0.481
Carcinogencity : 0.171
Eye Corrosion : 0.003
Eye Irritation : 0.401
Respiratory Toxicity : 0.041
Bioconcentration Factor : 0.998
IGC50 : 4.645
LC50FM : 5.276
LC50DM : 5.631
NR-AR : 0.044
NR-AR-LBD: 0.667
NR-AhR : 0.934
NR-Aromatase : 0.935
NR-ER : 0.572
NR-ER-LBD : 0.879
NR-PPAR-gamma : 0.946
SR-ARE : 0.77
SR-ATAD5 : 0.26
SR-HSE : 0.881
SR-MMP : 0.947
SR-p53 : 0.836
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.635
t1/2 : 0.85
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