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Myrcene

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Myrcene
IUPAC Name: 7-methyl-3-methylideneocta-1,6-diene
Molecular Formula: C5H12O
SMILES: CC(=CCCC(=C)C=C)C
Inchi: 1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
Inchi Key: UAHWPYUMFXYFJY-UHFFFAOYSA-N
Cas No: 123-35-3

Functional Group

Hydrocarbons

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 31253
Zinc: ZINC1530331
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.15
Mass (g/mol) 36.125
Molar Refractivity 27.31
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings
TPSA 20.23
Hetero Atoms 0
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) < -10
Boiling Point (°C@760.00mm Hg) 166.00 to 167.00
Vapor Pressure (mmHg@25.00 °C) 2.29
Vapor Density (Air =1) 4.7
Fraction Csp3 1.00
LogP 3.475
iLOGP 1.78
XLOGP3 1.16
WLOGP 1.02
MLOGP 1.16
ESOL Log S -0.99
ESOL Solubility (mg/ml) 9.12
ESOL Solubility (mol/l) 0.103
ESOL Class: esol_class Very soluble
Ali Log S -1.18
Ali Solubility (mg/ml) 5.83
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -0.84
Silicos-IT Solubility (mg/ml) 12.9
Silicos-IT Solubility (mol/l) 0.15
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.01
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.433
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.66
Carcinogenicity (Binary) 1
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