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Citronellyl formate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Citronellyl formate
IUPAC Name: 3,7-dimethyloct-6-enyl formate
Molecular Formula: C11H20O2
SMILES: CC(CCC=C(C)C)CCOC=O
Inchi: null
Inchi Key: DZNVIZQPWLDQHI-UHFFFAOYSA-N
Cas No: 105-85-1

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 7778
Zinc: ZINC2041121
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 184.28
Mass (g/mol) 184.146
Molar Refractivity 56.19
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 235
Vapor Pressure (mmHg@25.00 °C) 0.03
Vapor Density (Air =1) 6.3
Fraction Csp3 0.73
LogP 2.932
iLOGP 2.84
XLOGP3 4.50
WLOGP 2.93
MLOGP 2.76
ESOL Log S -3.36
ESOL Solubility (mg/ml) 0.081
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.77
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.49
Silicos-IT Solubility (mg/ml) 0.6
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) -4.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.736
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.397
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