Canonical Smiles : CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O
Inchi Key : KILMMLMKSQWMTN-UHFFFAOYSA-N
IUPAC : 4,8-dihydroxy-3-methylnaphthalene-1,2-dione
Pubchem ID : 442739
Smiles : CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.04
Volume : 201.042
Density : 1.015
nHA : 4
nHD : 1
nRot : 0
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 1
TPSA : 71.44
logS : -3.828
logP: 1.836
logD7.4 : 1.408
ABSORPTION
Caco-2 Permeability : -4.648
MDCK Permeability : 0.0000235864
Pgp-inhibitor : 0.013
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.004
F30% : 0.159
DISTRIBUTION
PPB : 0.956763
VD : 0.439
BBB Penetration : 0.248
Fu : 0.014455
METABOLISM
CYP 1A2 inhibitor : 0.939
CYP 1A2 substrate : 0.529
CYP 2C19 inhibitor : 0.179
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.32
CYP 2C9 substrate : 0.597
CYP 2D6 inhibitor : 0.462
CYP 2D6 substrate : 0.237
CYP 3A4 inhibitor : 0.312
CYP 3A4 substrate : 0.173
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MEDICINAL CHEMISTRY
QED : 0.505
SAscore : 2.998
Fsp : 0.182
MCE-18 : 41
NPscore : 1.183
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 : 0.011
H-HT : 0.119
DILI : 0.934
AMES Toxicity : 0.791
Rat Oral Acute Toxicity : 0.138
FDAMDD : 0.018
Skin Sensitization : 0.546
Carcinogencity : 0.516
Eye Corrosion : 0.021
Eye Irritation : 0.689
Respiratory Toxicity : 0.233
Bioconcentration Factor : 0.96
IGC50 : 5.228
LC50FM : 5.328
LC50DM : 5.645
NR-AR : 0.004
NR-AR-LBD: 0.032
NR-AhR : 0.947
NR-Aromatase : 0.049
NR-ER : 0.153
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.711
SR-ARE : 0.859
SR-ATAD5 : 0.261
SR-HSE : 0.023
SR-MMP : 0.531
SR-p53 : 0.705
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 : 1
EXCRETION
CL : 1.718
t1/2 : 0.323
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