Canonical Smiles : C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Inchi Key : RSPZVQZNRINVPE-ZGNDCXKCSA-N
IUPAC : 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Pubchem ID : 5318021
Smiles : O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(OC3OC(CO)C(O)C(O)C3O)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 : -3.756
logP: -0.237
logD7.4 : 0.358
ABSORPTION
Caco-2 Permeability : -6.305
MDCK Permeability : 0.0000131515
Pgp-inhibitor : 0.007
Pgp-substrate : 0.662
HIA : 0.762
F20% : 0.11
F30% : 0.997
DISTRIBUTION
PPB : 0.868599
VD : 0.903
BBB Penetration : 0.016
Fu : 0.117481
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.028
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.165
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.148
CYP 3A4 inhibitor : 0.026
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.229
SAscore : 4.056
Fsp : 0.286
MCE-18 : 91
NPscore : 2.241
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.04
H-HT : 0.168
DILI : 0.989
AMES Toxicity : 0.844
Rat Oral Acute Toxicity : 0.069
FDAMDD : 0.003
Skin Sensitization : 0.149
Carcinogencity : 0.124
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.017
Bioconcentration Factor : 0.81
IGC50 : 3.791
LC50FM : 4.356
LC50DM : 5.119
NR-AR : 0.127
NR-AR-LBD: 0.465
NR-AhR : 0.901
NR-Aromatase : 0.948
NR-ER : 0.301
NR-ER-LBD : 0.248
NR-PPAR-gamma : 0.939
SR-ARE : 0.411
SR-ATAD5 : 0.237
SR-HSE : 0.07
SR-MMP : 0.756
SR-p53 : 0.814
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.857
t1/2 : 0.779
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