Canonical Smiles : COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O
Inchi Key : MQBFFYQCZCKSBX-UHFFFAOYSA-N
IUPAC : 5-hydroxy-6,7,8-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Pubchem ID : 261859
Smiles : COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 418.13
Volume : 404.123
Density : 1.035
nHA : 9
nHD : 1
nRot : 7
nRing : 3
Max Ring : 10
nHet: 9
fChar : 0
nRig : 18
Flexibility : 0.389
Stereo Centers : 0
TPSA : 105.82
logS : -4.3
logP: 2.876
logD7.4 : 2.578
ABSORPTION
Caco-2 Permeability : -4.641
MDCK Permeability : 0.0000218063
Pgp-inhibitor : 0.999
Pgp-substrate : 0
HIA : 0.024
F20% : 0.001
F30% : 0.005
DISTRIBUTION
PPB : 0.680333
VD : 0.931
BBB Penetration : 0.016
Fu : 0.400005
METABOLISM
CYP 1A2 inhibitor : 0.14
CYP 1A2 substrate : 0.99
CYP 2C19 inhibitor : 0.167
CYP 2C19 substrate : 0.892
CYP 2C9 inhibitor : 0.512
CYP 2C9 substrate : 0.887
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.886
CYP 3A4 inhibitor : 0.377
CYP 3A4 substrate : 0.756
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MEDICINAL CHEMISTRY
QED : 0.619
SAscore : 2.587
Fsp : 0.286
MCE-18 : 21
NPscore : 1.116
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.371
H-HT : 0.073
DILI : 0.904
AMES Toxicity : 0.129
Rat Oral Acute Toxicity : 0.3
FDAMDD : 0.023
Skin Sensitization : 0.564
Carcinogencity : 0.032
Eye Corrosion : 0.003
Eye Irritation : 0.088
Respiratory Toxicity : 0.079
Bioconcentration Factor : 2.748
IGC50 : 2.971
LC50FM : 4.778
LC50DM : 6.743
NR-AR : 0.172
NR-AR-LBD: 0.046
NR-AhR : 0.932
NR-Aromatase : 0.86
NR-ER : 0.033
NR-ER-LBD : 0.178
NR-PPAR-gamma : 0.291
SR-ARE : 0.824
SR-ATAD5 : 0.945
SR-HSE : 0.148
SR-MMP : 0.871
SR-p53 : 0.959
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.215
t1/2 : 0.534
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