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2-Heptenal

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

General Information

Common Name: 2-Heptenal
IUPAC Name: (E)-hept-2-enal
Molecular Formula: C7H10O
SMILES: CCCCC=CC=O
Inchi: 1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
Inchi Key: NDFKTBCGKNOHPJ-AATRIKPKSA-N
Cas No: 18829-55-5

Functional Group

Aldehydes
Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5283316
Zinc: ZINC2017189
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 110.15
Mass (g/mol) 112.089
Molar Refractivity 35.02
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 165.00 to 167.00
Vapor Pressure (mmHg@25.00 °C) 1.823
Vapor Density (Air =1) 3.8
Fraction Csp3 0.29
LogP 1.932
iLOGP 1.83
XLOGP3 1.62
WLOGP 1.71
MLOGP 1.54
ESOL Log S -1.35
ESOL Solubility (mg/ml) 4.97
ESOL Solubility (mol/l) 0.045
ESOL Class: esol_class Very soluble
Ali Log S -1.59
Ali Solubility (mg/ml) 2.83
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -0.74
Silicos-IT Solubility (mg/ml) 20.2
Silicos-IT Solubility (mol/l) 0.18
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.82
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.895
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.561
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