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Nerolidyl isobutyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Nerolidyl isobutyrate
IUPAC Name: [(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
Molecular Formula: C19H32O2
SMILES: CC(C)C(=O)OC(C)(CCC=C(C)CCC=C(C)C)C=C
Inchi: 1S/C19H32O2/c1-8-19(7,21-18(20)16(4)5)14-10-13-17(6)12-9-11-15(2)3/h8,11,13,16H,1,9-10,12,14H2,2-7H3/b17-13+
Inchi Key: TXLYSYOKEBFFAC-GHRIWEEISA-N
Cas No: 2639-68-1

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5363453
Zinc: ZINC1697420
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 292.46
Mass (g/mol) 292.24
Molar Refractivity 93.35
Net Charge
HBD
HBA 2
Rt Bonds 10
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 21
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 361.00 to 362.00
Vapor Pressure (mmHg@25.00 °C) 0.00002
Vapor Density (Air =1)
Fraction Csp3 0.63
LogP 5.603
iLOGP 4.07
XLOGP3 6.83
WLOGP 5.60
MLOGP 4.61
ESOL Log S -5.30
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.19
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.23
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 1
Log Kp (cm/s) -3.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.7
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.931
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
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