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Anileridine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Anileridine
IUPAC Name: ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate
Molecular Formula: C22H28N2O2
SMILES: CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3
Inchi: 1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
Inchi Key: LKYQLAWMNBFNJT-UHFFFAOYSA-N
Cas No: 144-14-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 8944
Zinc: ZINC608179
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 352.47
Mass (g/mol) 352.215
Molar Refractivity 109.43
Net Charge 1
HBD 1
HBA 3
Rt Bonds 7
Rings 3
TPSA 55.56
Hetero Atoms 4
Heavy Atoms 26
Aromatic Heavy Atoms 12
Melting Point (°C) 275-277
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.41
LogP 3.408
iLOGP 3.39
XLOGP3 3.99
WLOGP 3.04
MLOGP 3.18
ESOL Log S -4.42
ESOL Solubility (mg/ml) 0.013
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.86
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -6.52
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) -5.62
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.924
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.931
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0