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Heptyl formate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
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: Heptyl formate
IUPAC Name: heptyl formate
Molecular Formula: C8H16O2
SMILES: CCCCCCCOC=O
Inchi: 1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3
Inchi Key: XEAMDSXSXYAICO-UHFFFAOYSA-N
Cas No: 112-23-2

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 8169
Zinc: ZINC2041055
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 144.21
Mass (g/mol) 144.115
Molar Refractivity 42.24
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 177.00 to 178.00
Vapor Pressure (mmHg@25.00 °C) 1
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 2.13
iLOGP 2.49
XLOGP3 3.01
WLOGP 2.13
MLOGP 1.96
ESOL Log S -2.17
ESOL Solubility (mg/ml) 0.979
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -3.23
Ali Solubility (mg/ml) 0.09
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.36
Silicos-IT Solubility (mg/ml) 0.63
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.019
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.605
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