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(-)-Myrtenal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (-)-Myrtenal
IUPAC Name: (1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
Molecular Formula: C10H16O
SMILES: CC1(C2CC=C(C1C2)C=O)C
Inchi: 1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m0/s1
Inchi Key: KMRMUZKLFIEVAO-IUCAKERBSA-N
Cas No: 18486-69-6

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 1201529
Zinc: ZINC968030
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 150.104
Molar Refractivity 46.38
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings 3
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 220.00 to 221.00
Vapor Pressure (mmHg@25.00 °C) 0.145
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 2.178
iLOGP 2.12
XLOGP3 1.79
WLOGP 1.97
MLOGP 2.30
ESOL Log S -1.91
ESOL Solubility (mg/ml) 1.87
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -1.83
Ali Solubility (mg/ml) 2.23
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.69
Silicos-IT Solubility (mg/ml) 3.14
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.96
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.822
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.914
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