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Myrtenyl formate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Myrtenyl formate
IUPAC Name: (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate
Molecular Formula: C11H16O2
SMILES: CC1(C2CC=C(C1C2)COC=O)C
Inchi: 1S/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3
Inchi Key: QHPJGDWWLWJMPM-UHFFFAOYSA-N
Cas No: 72928-52-0

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 6429195
Zinc: ZINC14657476
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.24
Mass (g/mol) 180.115
Molar Refractivity 51.70
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 3
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 127.00 to 130.00 @ 40.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.091
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP 2.152
iLOGP 2.49
XLOGP3 3.81
WLOGP 2.15
MLOGP 2.37
ESOL Log S -3.16
ESOL Solubility (mg/ml) 0.125
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.06
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -1.97
Silicos-IT Solubility (mg/ml) 1.95
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.69
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.879
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.721
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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