Canonical Smiles : C1=CC=C2C(=O)C=CC(=O)C2=C1
Inchi Key : FRASJONUBLZVQX-UHFFFAOYSA-N
IUPAC : naphthalene-1,4-dione
Pubchem ID : 8530
Smiles : O=C1C=CC(=O)c2ccccc21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 158.04
Volume : 166.165
Density : 0.951
nHA : 2
nHD : 0
nRot : 0
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 0
TPSA : 34.14
logS : -2.783
logP: 1.625
logD7.4 : 1.49
ABSORPTION
Caco-2 Permeability : -4.529
MDCK Permeability : 0.0000199042
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.006
F20% : 0.002
F30% : 0.014
DISTRIBUTION
PPB : 0.9181
VD : 0.84
BBB Penetration : 0.309
Fu : 0.0229983
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.275
CYP 2C19 inhibitor : 0.578
CYP 2C19 substrate : 0.11
CYP 2C9 inhibitor : 0.335
CYP 2C9 substrate : 0.534
CYP 2D6 inhibitor : 0.109
CYP 2D6 substrate : 0.576
CYP 3A4 inhibitor : 0.073
CYP 3A4 substrate : 0.167
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MEDICINAL CHEMISTRY
QED : 0.575
SAscore : 1.926
Fsp : 0
MCE-18 : 20
NPscore : 0.493
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.405
DILI : 0.595
AMES Toxicity : 0.831
Rat Oral Acute Toxicity : 0.891
FDAMDD : 0.853
Skin Sensitization : 0.913
Carcinogencity : 0.821
Eye Corrosion : 0.451
Eye Irritation : 0.994
Respiratory Toxicity : 0.571
Bioconcentration Factor : 1.64
IGC50 : 5.609
LC50FM : 6.762
LC50DM : 6.566
NR-AR : 0.029
NR-AR-LBD: 0.759
NR-AhR : 0.956
NR-Aromatase : 0.457
NR-ER : 0.748
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.257
SR-ARE : 0.956
SR-ATAD5 : 0.791
SR-HSE : 0.908
SR-MMP : 0.785
SR-p53 : 0.942
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.209
t1/2 : 0.618
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