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Octan-3-yl formate

Odors

Receptor Interaction

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

General Information

Common Name: Octan-3-yl formate
IUPAC Name: octan-3-yl formate
Molecular Formula: C28H60O4P2S4Zn
SMILES: CCCCCC(CC)OC=O
Inchi: 1S/C9H18O2/c1-3-5-6-7-9(4-2)11-8-10/h8-9H,3-7H2,1-2H3
Inchi Key: PPJCPDSDDKESKL-UHFFFAOYSA-N
Cas No: 84434-65-1

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 4
Veber Violations 1
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 22757845
Zinc: ZINC95618245
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 716.36
Mass (g/mol) 158.131
Molar Refractivity 186.92
Net Charge
HBD
HBA 4
Rt Bonds 28
Rings
TPSA 120.72
Hetero Atoms 2
Heavy Atoms 39
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 195.00 to 196.00
Vapor Pressure (mmHg@25.00 °C) 0.339
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.518
iLOGP 0.00
XLOGP3 14.86
WLOGP 12.76
MLOGP 4.97
ESOL Log S -11.80
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Insoluble
Ali Log S -17.51
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -5.30
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -0.12
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.775
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.428
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