Canonical Smiles : CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Inchi Key : OXGUCUVFOIWWQJ-UHFFFAOYSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
Pubchem ID : 5353915
Smiles : CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 448.1
Volume : 413.147
Density : 1.085
nHA : 11
nHD : 7
nRot : 3
nRing : 4
Max Ring : 10
nHet: 11
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 5
TPSA : 190.28
logS : -4.03
logP: 0.819
logD7.4 : 1.594
ABSORPTION
Caco-2 Permeability : -6.142
MDCK Permeability : 0.00000655219
Pgp-inhibitor : 0.003
Pgp-substrate : 0.607
HIA : 0.534
F20% : 0.033
F30% : 0.994
DISTRIBUTION
PPB : 0.895246
VD : 0.839
BBB Penetration : 0.012
Fu : 0.110999
METABOLISM
CYP 1A2 inhibitor : 0.098
CYP 1A2 substrate : 0.064
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0.043
CYP 2C9 substrate : 0.5
CYP 2D6 inhibitor : 0.141
CYP 2D6 substrate : 0.194
CYP 3A4 inhibitor : 0.075
CYP 3A4 substrate : 0.018
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MEDICINAL CHEMISTRY
QED : 0.276
SAscore : 4.008
Fsp : 0.286
MCE-18 : 91
NPscore : 2.165
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 : 0.011
H-HT : 0.137
DILI : 0.98
AMES Toxicity : 0.82
Rat Oral Acute Toxicity : 0.094
FDAMDD : 0.135
Skin Sensitization : 0.181
Carcinogencity : 0.068
Eye Corrosion : 0.003
Eye Irritation : 0.173
Respiratory Toxicity : 0.041
Bioconcentration Factor : 0.916
IGC50 : 4.093
LC50FM : 5.164
LC50DM : 5.51
NR-AR : 0.107
NR-AR-LBD: 0.606
NR-AhR : 0.926
NR-Aromatase : 0.917
NR-ER : 0.474
NR-ER-LBD : 0.876
NR-PPAR-gamma : 0.953
SR-ARE : 0.649
SR-ATAD5 : 0.236
SR-HSE : 0.609
SR-MMP : 0.892
SR-p53 : 0.83
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 : 6.373
t1/2 : 0.8
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