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Citronellyl butyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Citronellyl butyrate
IUPAC Name: 3,7-dimethyloct-6-enyl butanoate
Molecular Formula: C14H26O2
SMILES: CCCC(=O)OCCC(C)CCC=C(C)C
Inchi: 1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
Inchi Key: XQPZQXTWYZAXAK-UHFFFAOYSA-N
Cas No: 141-16-2

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 8835
Zinc: ZINC2040977
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 226.36
Mass (g/mol) 226.193
Molar Refractivity 70.22
Net Charge
HBD
HBA 2
Rt Bonds 9
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 245
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1) 7.7
Fraction Csp3 0.79
LogP 4.102
iLOGP 3.84
XLOGP3 4.60
WLOGP 4.10
MLOGP 3.58
ESOL Log S -3.55
ESOL Solubility (mg/ml) 0.064
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.88
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.69
Silicos-IT Solubility (mg/ml) 0.05
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) -4.41
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.838
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.745
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
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