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Details of : 2-methoxy-l,4-naphthoquinone
Canonical Smiles : COC1=CC(=O)C2=CC=CC=C2C1=O
Inchi Key : OBGBGHKYJAOXRR-UHFFFAOYSA-N
IUPAC : 2-methoxynaphthalene-1,4-dione
Pubchem ID : 16871
Smiles : COC1=CC(=O)c2ccccc2C1=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 188.05
Volume : 192.251
Density : 0.978
nHA : 3
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 0
TPSA : 43.37
logS : -3.035
logP: 1.595
logD7.4 : 1.484
ABSORPTION
Caco-2 Permeability : -4.468
MDCK Permeability : 0.0000248218
Pgp-inhibitor : 0.094
Pgp-substrate : 0
HIA : 0.004
F20% : 0.51
F30% : 0.901
DISTRIBUTION
PPB : 0.906909
VD : 0.611
BBB Penetration : 0.304
Fu : 0.0195456
METABOLISM
CYP 1A2 inhibitor : 0.981
CYP 1A2 substrate : 0.906
CYP 2C19 inhibitor : 0.889
CYP 2C19 substrate : 0.196
CYP 2C9 inhibitor : 0.673
CYP 2C9 substrate : 0.714
CYP 2D6 inhibitor : 0.736
CYP 2D6 substrate : 0.333
CYP 3A4 inhibitor : 0.343
CYP 3A4 substrate : 0.195
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MEDICINAL CHEMISTRY
QED : 0.672
SAscore : 2.012
Fsp : 0.091
MCE-18 : 22
NPscore : 1.309
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 : 0.017
H-HT : 0.791
DILI : 0.465
AMES Toxicity : 0.904
Rat Oral Acute Toxicity : 0.912
FDAMDD : 0.887
Skin Sensitization : 0.877
Carcinogencity : 0.889
Eye Corrosion : 0.072
Eye Irritation : 0.979
Respiratory Toxicity : 0.414
Bioconcentration Factor : 0.954
IGC50 : 4.572
LC50FM : 4.882
LC50DM : 4.882
NR-AR : 0.039
NR-AR-LBD: 0.018
NR-AhR : 0.953
NR-Aromatase : 0.143
NR-ER : 0.818
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.003
SR-ARE : 0.903
SR-ATAD5 : 0.423
SR-HSE : 0.01
SR-MMP : 0.455
SR-p53 : 0.853
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.16
t1/2 : 0.609
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