Canonical Smiles : C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC4C(C(C(C(O4)O)O)O)O)O)O
Inchi Key : FZKBNCDAGYDHTP-OBLZSLNYSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]chromen-4-one
Pubchem ID : 5480505
Smiles : O=c1c(OCC2OC(O)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 464.1
Volume : 421.937
Density : 1.1
nHA : 12
nHD : 8
nRot : 4
nRing : 4
Max Ring : 10
nHet: 12
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 5
TPSA : 210.51
logS : -3.853
logP: -0.124
logD7.4 : 0.698
ABSORPTION
Caco-2 Permeability : -6.181
MDCK Permeability : 0.00000645192
Pgp-inhibitor : 0.002
Pgp-substrate : 0.785
HIA : 0.742
F20% : 0.586
F30% : 0.998
DISTRIBUTION
PPB : 0.908918
VD : 0.813
BBB Penetration : 0.027
Fu : 0.108363
METABOLISM
CYP 1A2 inhibitor : 0.067
CYP 1A2 substrate : 0.042
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.045
CYP 2C9 inhibitor : 0.031
CYP 2C9 substrate : 0.282
CYP 2D6 inhibitor : 0.065
CYP 2D6 substrate : 0.185
CYP 3A4 inhibitor : 0.06
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.229
SAscore : 4.083
Fsp : 0.286
MCE-18 : 91
NPscore : 1.904
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.134
H-HT : 0.099
DILI : 0.976
AMES Toxicity : 0.845
Rat Oral Acute Toxicity : 0.058
FDAMDD : 0.017
Skin Sensitization : 0.346
Carcinogencity : 0.036
Eye Corrosion : 0.003
Eye Irritation : 0.055
Respiratory Toxicity : 0.023
Bioconcentration Factor : 0.873
IGC50 : 3.927
LC50FM : 5.005
LC50DM : 5.385
NR-AR : 0.108
NR-AR-LBD: 0.466
NR-AhR : 0.897
NR-Aromatase : 0.883
NR-ER : 0.46
NR-ER-LBD : 0.746
NR-PPAR-gamma : 0.942
SR-ARE : 0.527
SR-ATAD5 : 0.194
SR-HSE : 0.539
SR-MMP : 0.848
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 : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.926
t1/2 : 0.774
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