Canonical Smiles : CC1=C(C2=C(C(=CC=C2)OC)C(=O)C1=O)O
Inchi Key : KXLHVAZLWLBQEL-UHFFFAOYSA-N
IUPAC : 4-hydroxy-8-methoxy-3-methylnaphthalene-1,2-dione
Pubchem ID : 13833792
Smiles : CC1=C(C2=C(C(=CC=C2)OC)C(=O)C1=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.06
Volume : 218.338
Density : 0.999
nHA : 4
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 14
Flexibility : 0.071
Stereo Centers : 1
TPSA : 60.44
logS : -3.804
logP: 1.459
logD7.4 : 1.174
ABSORPTION
Caco-2 Permeability : -4.595
MDCK Permeability : 0.0000352617
Pgp-inhibitor : 0.041
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.005
F30% : 0.86
DISTRIBUTION
PPB : 0.923883
VD : 0.589
BBB Penetration : 0.466
Fu : 0.0158594
METABOLISM
CYP 1A2 inhibitor : 0.958
CYP 1A2 substrate : 0.812
CYP 2C19 inhibitor : 0.306
CYP 2C19 substrate : 0.448
CYP 2C9 inhibitor : 0.237
CYP 2C9 substrate : 0.476
CYP 2D6 inhibitor : 0.192
CYP 2D6 substrate : 0.42
CYP 3A4 inhibitor : 0.272
CYP 3A4 substrate : 0.249
|
|
MEDICINAL CHEMISTRY
QED : 0.526
SAscore : 2.838
Fsp : 0.25
MCE-18 : 40.733
NPscore : 0.762
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 2
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.094
DILI : 0.916
AMES Toxicity : 0.684
Rat Oral Acute Toxicity : 0.14
FDAMDD : 0.031
Skin Sensitization : 0.278
Carcinogencity : 0.602
Eye Corrosion : 0.011
Eye Irritation : 0.245
Respiratory Toxicity : 0.358
Bioconcentration Factor : 1.122
IGC50 : 5.212
LC50FM : 5.611
LC50DM : 5.754
NR-AR : 0.006
NR-AR-LBD: 0.02
NR-AhR : 0.94
NR-Aromatase : 0.064
NR-ER : 0.103
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.023
SR-ARE : 0.63
SR-ATAD5 : 0.157
SR-HSE : 0.012
SR-MMP : 0.265
SR-p53 : 0.744
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.402
t1/2 : 0.275
|