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Dibucaine

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Dibucaine
IUPAC Name: 2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
Molecular Formula: C20H29N3O2
SMILES: CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
Inchi: 1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)
Inchi Key: PUFQVTATUTYEAL-UHFFFAOYSA-N
Cas No: 85-79-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 3025
Zinc: ZINC1530939
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 343.46
Mass (g/mol) 343.226
Molar Refractivity 102.58
Net Charge 1
HBD 1
HBA 4
Rt Bonds 11
Rings 2
TPSA 54.46
Hetero Atoms 5
Heavy Atoms 25
Aromatic Heavy Atoms 10
Melting Point (°C) 64
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 3.485
iLOGP 3.90
XLOGP3 4.40
WLOGP 3.49
MLOGP 2.48
ESOL Log S -4.31
ESOL Solubility (mg/ml) 0.017
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.26
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -6.74
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.27
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.934
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 1
Acute Oral Toxicity 2.79
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0