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Heptyl nonan-1-oate

Odors

Receptor Interaction

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

General Information

Common Name: Heptyl nonan-1-oate
IUPAC Name: heptyl nonanoate
Molecular Formula: C6H14S2
SMILES: CCCCCCCCC(=O)OCCCCCCC
Inchi: 1S/C16H32O2/c1-3-5-7-9-10-12-14-16(17)18-15-13-11-8-6-4-2/h3-15H2,1-2H3
Inchi Key: ARSLOAKOWGOSEX-UHFFFAOYSA-N
Cas No: 71605-85-1

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: 522422
Zinc: ZINC79084714
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.31
Mass (g/mol) 256.24
Molar Refractivity 46.14
Net Charge
HBD
HBA 0
Rt Bonds 5
Rings
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -15.5
Boiling Point (°C@760.00mm Hg) 300.00 to 303.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 5.251
iLOGP 2.66
XLOGP3 2.70
WLOGP 3.19
MLOGP 2.60
ESOL Log S -2.14
ESOL Solubility (mg/ml) 1.08
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -3.42
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.48
Silicos-IT Solubility (mg/ml) 0.5
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) -5.30
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.771
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.803
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