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Myraldyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Myraldyl acetate
IUPAC Name: [(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate
Molecular Formula: C13H24O
SMILES: CC(=CCCC1=CCCC(C1)COC(=O)C)C
Inchi: 1S/C15H24O2/c1-12(2)6-4-7-14-8-5-9-15(10-14)11-17-13(3)16/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1
Inchi Key: IIUKCYITROTKFB-HNNXBMFYSA-N
Cas No: 72403-67-9

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 3085812
Zinc: ZINC38605422
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 196.33
Mass (g/mol) 236.178
Molar Refractivity 61.20
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 9.23
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 303.00 to 304.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 4.022
iLOGP 3.11
XLOGP3 3.80
WLOGP 3.48
MLOGP 3.29
ESOL Log S -3.45
ESOL Solubility (mg/ml) 0.07
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.69
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.74
Silicos-IT Solubility (mg/ml) 0.36
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) -4.80
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.691
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.523
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