Rhodinyl isovalerate

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: medium

General Information

Common Name: Rhodinyl isovalerate
IUPAC Name: 3,7-dimethyloct-7-enyl 3-methylbutanoate
Molecular Formula: C11H16N2
SMILES: CC(C)CC(=O)OCCC(C)CCCC(=C)C
Inchi: 1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h13-14H,1,6-11H2,2-5H3
Inchi Key: OZAWINZSOFVOBJ-UHFFFAOYSA-N
Cas No: 7778-96-3

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 16204529
Zinc: ZINC25669570
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 176.26
Mass (g/mol) 240.209
Molar Refractivity 53.73
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 270.00 
Vapor Pressure (mmHg@25.00 °C) 0.000828
Vapor Density (Air =1)
Fraction Csp3 0.64
LogP 4.348
iLOGP 2.18
XLOGP3 2.89
WLOGP 2.60
MLOGP 1.46
ESOL Log S -2.96
ESOL Solubility (mg/ml) 0.192
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.09
Ali Solubility (mg/ml) 0.14
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.49
Silicos-IT Solubility (mg/ml) 0.06
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) -5.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.741
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.619
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 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0