Canonical Smiles : C1=Cc(=C(C=C1C2=[O+]C3=Cc(=Cc(=C3C=C2Oc4C(C(C(C(O4)Co)O)O)O)O)O)O)O.[Cl-]
Inchi Key : Ytmnonatnxdqjf-Qslgvycosa-N
IUPAC : (2S,3R,4S,5R,6R)-2-[2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxychromenylium-3-Yl]Oxy-6-(Hydroxymethyl)Oxane-3,4,5-Triol;Chloride
Pubchem ID : 176457
Smiles : OCC1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 449.11
Volume : 414.465
Density : 1.084
nHA : 11
nHD : 8
nRot : 4
nRing : 4
Max Ring : 10
nHet: 11
fChar : 1
nRig : 23
Flexibility : 0.174
Stereo Centers : 5
TPSA : 191.6
logS : -3.544
logP: 0.007
logD7.4 : 1.163
ABSORPTION
Caco-2 Permeability : -6.303
MDCK Permeability : 0.00000992429
Pgp-inhibitor : 0.003
Pgp-substrate : 0.746
HIA : 0.823
F20% : 0.93
F30% : 0.998
DISTRIBUTION
PPB : 0.872847
VD : 0.883
BBB Penetration : 0.099
Fu : 0.144906
METABOLISM
CYP 1A2 inhibitor : 0.104
CYP 1A2 substrate : 0.041
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.179
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.203
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.203
SAscore : 4.25
Fsp : 0.286
MCE-18 : 87.63
NPscore : 2.115
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.119
DILI : 0.968
AMES Toxicity : 0.76
Rat Oral Acute Toxicity : 0.079
FDAMDD : 0.042
Skin Sensitization : 0.211
Carcinogencity : 0.094
Eye Corrosion : 0.003
Eye Irritation : 0.095
Respiratory Toxicity : 0.035
Bioconcentration Factor : 0.966
IGC50 : 4.409
LC50FM : 5.013
LC50DM : 5.375
NR-AR : 0.08
NR-AR-LBD: 0.614
NR-AhR : 0.908
NR-Aromatase : 0.931
NR-ER : 0.481
NR-ER-LBD : 0.753
NR-PPAR-gamma : 0.898
SR-ARE : 0.656
SR-ATAD5 : 0.341
SR-HSE : 0.821
SR-MMP : 0.924
SR-p53 : 0.824
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
t1/2 : 0.864
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