OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

3-Methylhexanal

Odors

Receptor Interaction

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

General Information

Common Name: 3-Methylhexanal
IUPAC Name: 3-methylhexanal
Molecular Formula: C7H14O
SMILES: CCCC(C)CC=O
Inchi: 1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3
Inchi Key: ZSJUABCTGCNBPF-UHFFFAOYSA-N
Cas No: 19269-28-4

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 140511
Zinc: ZINC5841087
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.19
Mass (g/mol) 114.104
Molar Refractivity 35.96
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 143.00 to 144.00
Vapor Pressure (mmHg@25.00 °C) 5.92
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 2.012
iLOGP 1.94
XLOGP3 2.07
WLOGP 2.01
MLOGP 1.74
ESOL Log S -1.59
ESOL Solubility (mg/ml) 2.95
ESOL Solubility (mol/l) 0.026
ESOL Class: esol_class Very soluble
Ali Log S -2.06
Ali Solubility (mg/ml) 1
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.81
Silicos-IT Solubility (mg/ml) 1.77
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) -5.53
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.555
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.062
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