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Citronellic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Citronellic acid
IUPAC Name: 3,7-dimethyloct-6-enoic acid
Molecular Formula: C10H18O2
SMILES: CC(CCC=C(C)C)CC(=O)O
Inchi: 1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)
Inchi Key: GJWSUKYXUMVMGX-UHFFFAOYSA-N
Cas No: 502-47-6

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 10402
Zinc: ZINC2040427
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.25
Mass (g/mol) 170.131
Molar Refractivity 51.48
Net Charge -1
HBD 1
HBA 2
Rt Bonds 5
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 257
Boiling Point (°C@760.00mm Hg) 126.00 @ 4.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.005
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 2.844
iLOGP 2.28
XLOGP3 3.02
WLOGP 2.84
MLOGP 2.47
ESOL Log S -2.47
ESOL Solubility (mg/ml) 0.579
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.47
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.76
Silicos-IT Solubility (mg/ml) 2.94
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.19
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.752
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.05
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