Canonical Smiles : Cc1=Cc2=C(C(=C1C(=O)C)O)C(=O)C(=Cc2=O)Oc
Inchi Key : Rrqiddgriqvtgm-Uhfffaoysa-N
IUPAC : 7-Acetyl-8-Hydroxy-2-Methoxy-6-Methylnaphthalene-1,4-Dione
Pubchem ID : 12742405
Smiles : COC1=CC(=O)c2cc(C)c(C(C)=O)c(O)c2C1=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 260.07
Volume : 259.083
Density : 1.004
nHA : 5
nHD : 1
nRot : 2
nRing : 2
Max Ring : 10
nHet: 5
fChar : 0
nRig : 14
Flexibility : 0.143
Stereo Centers : 0
TPSA : 80.67
logS : -3.457
logP: 2.258
logD7.4 : 1.612
ABSORPTION
Caco-2 Permeability : -4.754
MDCK Permeability : 0.000024791
Pgp-inhibitor : 0.072
Pgp-substrate : 0.001
HIA : 0.025
F20% : 0.06
F30% : 0.098
DISTRIBUTION
PPB : 0.905102
VD : 0.718
BBB Penetration : 0.034
Fu : 0.0359805
METABOLISM
CYP 1A2 inhibitor : 0.964
CYP 1A2 substrate : 0.835
CYP 2C19 inhibitor : 0.623
CYP 2C19 substrate : 0.128
CYP 2C9 inhibitor : 0.66
CYP 2C9 substrate : 0.483
CYP 2D6 inhibitor : 0.662
CYP 2D6 substrate : 0.218
CYP 3A4 inhibitor : 0.676
CYP 3A4 substrate : 0.17
|
|
MEDICINAL CHEMISTRY
QED : 0.82
SAscore : 2.625
Fsp : 0.214
MCE-18 : 30
NPscore : 1.922
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.647
DILI : 0.804
AMES Toxicity : 0.892
Rat Oral Acute Toxicity : 0.751
FDAMDD : 0.849
Skin Sensitization : 0.575
Carcinogencity : 0.872
Eye Corrosion : 0.008
Eye Irritation : 0.885
Respiratory Toxicity : 0.871
Bioconcentration Factor : 0.685
IGC50 : 4.963
LC50FM : 5.143
LC50DM : 5.923
NR-AR : 0.006
NR-AR-LBD: 0.082
NR-AhR : 0.929
NR-Aromatase : 0.079
NR-ER : 0.319
NR-ER-LBD : 0.189
NR-PPAR-gamma : 0.475
SR-ARE : 0.791
SR-ATAD5 : 0.546
SR-HSE : 0.353
SR-MMP : 0.774
SR-p53 : 0.946
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 3.965
t1/2 : 0.352
|