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1,2-Naphthoquinone

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: 1,2-Naphthoquinone
IUPAC Name: naphthalene-1,2-dione
Molecular Formula: C10H6O2
SMILES: C1=CC=C2C(=C1)C=CC(=O)C2=O
Inchi: 1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H
Inchi Key: KETQAJRQOHHATG-UHFFFAOYSA-N
Cas No: 524-42-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 10667
Zinc: ZINC1700208
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 158.15
Mass (g/mol) 158.037
Molar Refractivity 44.81
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 2
TPSA 34.14
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 145- 147
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.465
iLOGP 1.33
XLOGP3 1.49
WLOGP 1.36
MLOGP 0.91
ESOL Log S -2.13
ESOL Solubility (mg/ml) 1.17
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -1.81
Ali Solubility (mg/ml) 2.43
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.80
Silicos-IT Solubility (mg/ml) 0.25
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.21
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.85
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.641
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0