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Isopropyl octanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isopropyl octanoate
IUPAC Name: propan-2-yl octanoate
Molecular Formula: C5H10O2S
SMILES: CCCCCCCC(=O)OC(C)C
Inchi: 1S/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3
Inchi Key: WCGIIHOFOFCKSM-UHFFFAOYSA-N
Cas No: 5458-59-3

Functional Group

Acid
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 21606
Zinc: ZINC1608543
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 134.20
Mass (g/mol) 186.162
Molar Refractivity 35.36
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 65.10
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 12.00 to 13.00
Boiling Point (°C@760.00mm Hg) 214.00 to 215.00
Vapor Pressure (mmHg@25.00 °C) 0.158
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 3.299
iLOGP 1.90
XLOGP3 0.71
WLOGP 0.87
MLOGP 0.89
ESOL Log S -0.86
ESOL Solubility (mg/ml) 18.7
ESOL Solubility (mol/l) 0.14
ESOL Class: esol_class Very soluble
Ali Log S -1.66
Ali Solubility (mg/ml) 2.97
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.25
Silicos-IT Solubility (mg/ml) 7.58
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.61
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.754
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.857
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