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

1-Hepten-3-one

Odors

Receptor Interaction

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

General Information

Common Name: 1-Hepten-3-one
IUPAC Name: hept-1-en-3-one
Molecular Formula: C13H26O2
SMILES: CCCCC(=O)C=C
Inchi: 1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3
Inchi Key: OYLCUJRJCUXQBQ-UHFFFAOYSA-N
Cas No: 2918-13-0

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 520420
Zinc: ZINC2510292
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 214.34
Mass (g/mol) 112.089
Molar Refractivity 65.89
Net Charge
HBD
HBA 2
Rt Bonds 10
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 154.00 to 155.00
Vapor Pressure (mmHg@25.00 °C) 3.221
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP 1.932
iLOGP 3.71
XLOGP3 4.93
WLOGP 3.94
MLOGP 3.42
ESOL Log S -3.61
ESOL Solubility (mg/ml) 0.052
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.22
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.03
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 0
Log Kp (cm/s) -4.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.402
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.752
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