Canonical Smiles : CC1=C(C(=C2C(=C1O)C(=O)C=C(C2=O)OC)O)CC(=O)C
Inchi Key : UHPMCKVQTMMPCG-UHFFFAOYSA-N
IUPAC : 5,8-dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione
Pubchem ID : 10149
Smiles : C=c1c(O)c2c(O)cc(OC)c(O)c2c(O)c1=CC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 290.08
Volume : 285.169
Density : 1.017
nHA : 6
nHD : 4
nRot : 2
nRing : 2
Max Ring : 10
nHet: 6
fChar : 0
nRig : 14
Flexibility : 0.143
Stereo Centers : 0
TPSA : 107.22
logS : -3.099
logP: 2.328
logD7.4 : 1.666
ABSORPTION
Caco-2 Permeability : -5.207
MDCK Permeability : 0.00000428339
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.104
F20% : 0.051
F30% : 0.755
DISTRIBUTION
PPB : 0.931354
VD : 0.686
BBB Penetration : 0.005
Fu : 0.134361
METABOLISM
CYP 1A2 inhibitor : 0.928
CYP 1A2 substrate : 0.854
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.204
CYP 2C9 substrate : 0.63
CYP 2D6 inhibitor : 0.269
CYP 2D6 substrate : 0.179
CYP 3A4 inhibitor : 0.063
CYP 3A4 substrate : 0.09
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MEDICINAL CHEMISTRY
QED : 0.598
SAscore : 3.332
Fsp : 0.133
MCE-18 : 16
NPscore : 1.237
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.043
DILI : 0.793
AMES Toxicity : 0.692
Rat Oral Acute Toxicity : 0.051
FDAMDD : 0.477
Skin Sensitization : 0.915
Carcinogencity : 0.437
Eye Corrosion : 0.042
Eye Irritation : 0.888
Respiratory Toxicity : 0.496
Bioconcentration Factor : 0.738
IGC50 : 3.752
LC50FM : 4.253
LC50DM : 5.669
NR-AR : 0.004
NR-AR-LBD: 0.279
NR-AhR : 0.94
NR-Aromatase : 0.128
NR-ER : 0.37
NR-ER-LBD : 0.599
NR-PPAR-gamma : 0.724
SR-ARE : 0.837
SR-ATAD5 : 0.6
SR-HSE : 0.489
SR-MMP : 0.921
SR-p53 : 0.954
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 4
EXCRETION
CL : 4.241
t1/2 : 0.933
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