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Neryl formate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Neryl formate
IUPAC Name: [(2Z)-3,7-dimethylocta-2,6-dienyl] formate
Molecular Formula: C10H10O
SMILES: CC(=CCCC(=CCOC=O)C)C
Inchi: 1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7-
Inchi Key: FQMZVFJYMPNUCT-XFFZJAGNSA-N
Cas No: 2142-94-1

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5354882
Zinc: ZINC15120477
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.19
Mass (g/mol) 182.131
Molar Refractivity 46.35
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 220.00 to 225.00
Vapor Pressure (mmHg@25.00 °C) 0.015
Vapor Density (Air =1) >1
Fraction Csp3 0.10
LogP 2.852
iLOGP 1.92
XLOGP3 2.18
WLOGP 2.18
MLOGP 2.31
ESOL Log S -2.39
ESOL Solubility (mg/ml) 0.594
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.17
Ali Solubility (mg/ml) 0.98
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.80
Silicos-IT Solubility (mg/ml) 0.23
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) -5.64
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.555
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.528
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