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Nerolidol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: low
Evidences:

25784876

Gonzalez-Kristeller DC, do Nascimento JB, Galante PA, Malnic B. Identification of agonists for a group of human odorant receptors. Front Pharmacol. 2015 Mar 3;6:35. doi: 10.3389/fphar.2015.00035.

General Information

Common Name: Nerolidol
IUPAC Name: (6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Molecular Formula: C27H14F5NO6
SMILES: CC(=CCCC(=CCCC(C)(C=C)O)C)C
Inchi: 1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
Inchi Key: FQTLCLSUCSAZDY-SDNWHVSQSA-N
Cas No: 7212-44-4

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 5284507
Zinc: ZINC1531550
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 543.40
Mass (g/mol) 222.198
Molar Refractivity 123.49
Net Charge
HBD 4
HBA 11
Rt Bonds 3
Rings
TPSA 108.25
Hetero Atoms 1
Heavy Atoms 39
Aromatic Heavy Atoms 24
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 114.00 @ 1.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1) >1
Fraction Csp3 0.07
LogP 4.396
iLOGP 1.89
XLOGP3 4.01
WLOGP 6.94
MLOGP 4.77
ESOL Log S -5.99
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.99
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -9.17
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.77
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.687
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.768
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