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Hydroxycitronellal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Hydroxycitronellal
IUPAC Name: 7-hydroxy-3,7-dimethyloctanal
Molecular Formula: C10H20O2
SMILES: CC(CCCC(C)(C)O)CC=O
Inchi: 1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
Inchi Key: WPFVBOQKRVRMJB-UHFFFAOYSA-N
Cas No: 107-75-5

Functional Group

Alcohols
Aldehydes

Drug Likeness

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

Cross References

PubChem: 7888
Zinc: ZINC1635717
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 172.26
Mass (g/mol) 172.146
Molar Refractivity 51.58
Net Charge
HBD 1
HBA 2
Rt Bonds 6
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 241
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1) 5.9
Fraction Csp3 0.90
LogP 2.153
iLOGP 2.31
XLOGP3 1.64
WLOGP 2.15
MLOGP 1.77
ESOL Log S -1.55
ESOL Solubility (mg/ml) 4.91
ESOL Solubility (mol/l) 0.029
ESOL Class: esol_class Very soluble
Ali Log S -2.04
Ali Solubility (mg/ml) 1.58
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.13
Silicos-IT Solubility (mg/ml) 1.29
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.78
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.21
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