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Geranyl anthranilate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Geranyl anthranilate
IUPAC Name: [(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate
Molecular Formula: C17H23NO2
SMILES: CC(=CCCC(=CCOC(=O)C1=CC=CC=C1N)C)C
Inchi: 1S/C17H23NO2/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,7,9-11H,6,8,12,18H2,1-3H3/b14-11+
Inchi Key: QLRICECRKJGSKQ-SDNWHVSQSA-N
Cas No: 67874-69-5

Functional Group

Acid
Amines
Esters

Drug Likeness

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

Cross References

PubChem: 6437163
Zinc: ZINC2384654
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 273.37
Mass (g/mol) 273.173
Molar Refractivity 84.44
Net Charge
HBD 1
HBA 2
Rt Bonds 7
Rings 1
TPSA 52.32
Hetero Atoms 3
Heavy Atoms 20
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 310.00 
Vapor Pressure (mmHg@25.00 °C) >1
Vapor Density (Air =1)
Fraction Csp3 0.35
LogP 4.118
iLOGP 2.59
XLOGP3 5.00
WLOGP 4.13
MLOGP 3.63
ESOL Log S -4.44
ESOL Solubility (mg/ml) 0.01
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.84
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.28
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.795
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.824
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0