Canonical Smiles : C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Inchi Key : WWEKCPWUOZWBRI-USXYKIIOSA-N
IUPAC : 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Pubchem ID : 5748571
Smiles : O=c1c(O)c(-c2ccc(O)cc2)oc2c(OC3OC(CO)C(O)C(O)C3O)c(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 : -3.914
logP: -0.182
logD7.4 : 0.39
ABSORPTION
Caco-2 Permeability : -6.271
MDCK Permeability : 0.000012433
Pgp-inhibitor : 0.006
Pgp-substrate : 0.592
HIA : 0.729
F20% : 0.116
F30% : 0.996
DISTRIBUTION
PPB : 0.877982
VD : 0.892
BBB Penetration : 0.017
Fu : 0.117974
METABOLISM
CYP 1A2 inhibitor : 0.051
CYP 1A2 substrate : 0.029
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.048
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.242
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.149
CYP 3A4 inhibitor : 0.044
CYP 3A4 substrate : 0.011
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MEDICINAL CHEMISTRY
QED : 0.245
SAscore : 4.051
Fsp : 0.286
MCE-18 : 91
NPscore : 2.128
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 : 0.02
H-HT : 0.184
DILI : 0.989
AMES Toxicity : 0.842
Rat Oral Acute Toxicity : 0.11
FDAMDD : 0.005
Skin Sensitization : 0.147
Carcinogencity : 0.08
Eye Corrosion : 0.003
Eye Irritation : 0.021
Respiratory Toxicity : 0.021
Bioconcentration Factor : 0.806
IGC50 : 3.685
LC50FM : 4.499
LC50DM : 5.087
NR-AR : 0.405
NR-AR-LBD: 0.528
NR-AhR : 0.875
NR-Aromatase : 0.938
NR-ER : 0.321
NR-ER-LBD : 0.431
NR-PPAR-gamma : 0.914
SR-ARE : 0.264
SR-ATAD5 : 0.136
SR-HSE : 0.07
SR-MMP : 0.735
SR-p53 : 0.714
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 : 1
EXCRETION
CL : 3.279
t1/2 : 0.799
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