Canonical Smiles : COC1=CC2=C(C=C1)OC3=C(C2=O)C(=C(C(=C3OC)OC)OC)OC
Inchi Key : DHPUCRJALNWKKQ-UHFFFAOYSA-N
IUPAC : 1,2,3,4,7-pentamethoxyxanthen-9-one
Pubchem ID : 14528824
Smiles : COc1ccc2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.11
Volume : 337.291
Density : 1.026
nHA : 7
nHD : 0
nRot : 5
nRing : 3
Max Ring : 14
nHet: 7
fChar : 0
nRig : 17
Flexibility : 0.294
Stereo Centers : 0
TPSA : 76.36
logS : -3.659
logP: 2.638
logD7.4 : 2.642
ABSORPTION
Caco-2 Permeability : -4.569
MDCK Permeability : 0.0000292101
Pgp-inhibitor : 0.997
Pgp-substrate : 0
HIA : 0.014
F20% : 0.001
F30% : 0.003
DISTRIBUTION
PPB : 0.71781
VD : 1.009
BBB Penetration : 0.145
Fu : 0.309627
METABOLISM
CYP 1A2 inhibitor : 0.421
CYP 1A2 substrate : 0.987
CYP 2C19 inhibitor : 0.679
CYP 2C19 substrate : 0.907
CYP 2C9 inhibitor : 0.465
CYP 2C9 substrate : 0.918
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.904
CYP 3A4 inhibitor : 0.495
CYP 3A4 substrate : 0.796
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MEDICINAL CHEMISTRY
QED : 0.657
SAscore : 2.393
Fsp : 0.278
MCE-18 : 19
NPscore : 0.802
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.185
H-HT : 0.099
DILI : 0.942
AMES Toxicity : 0.457
Rat Oral Acute Toxicity : 0.586
FDAMDD : 0.023
Skin Sensitization : 0.46
Carcinogencity : 0.084
Eye Corrosion : 0.005
Eye Irritation : 0.297
Respiratory Toxicity : 0.058
Bioconcentration Factor : 2.645
IGC50 : 3.609
LC50FM : 4.545
LC50DM : 6.39
NR-AR : 0.245
NR-AR-LBD: 0.041
NR-AhR : 0.918
NR-Aromatase : 0.86
NR-ER : 0.021
NR-ER-LBD : 0.098
NR-PPAR-gamma : 0.028
SR-ARE : 0.819
SR-ATAD5 : 0.848
SR-HSE : 0.036
SR-MMP : 0.424
SR-p53 : 0.893
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.097
t1/2 : 0.329
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