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Diisopropyl adipate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Diisopropyl adipate
IUPAC Name: dipropan-2-yl hexanedioate
Molecular Formula: C17H23NO2
SMILES: ZDQWESQEGGJUCH-UHFFFAOYSA-N
Inchi: 1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3
Inchi Key: ZDQWESQEGGJUCH-UHFFFAOYSA-N
Cas No: 6938-94-9

Functional Group

Acid
Esters

Drug Likeness

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

Cross References

PubChem: 23368
Zinc: ZINC1687490
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 273.37
Mass (g/mol) 230.152
Molar Refractivity 84.48
Net Charge
HBD 1
HBA 2
Rt Bonds 7
Rings
TPSA 52.32
Hetero Atoms 4
Heavy Atoms 20
Aromatic Heavy Atoms 6
Melting Point (°C) -1.1
Boiling Point (°C@760.00mm Hg) 251.00 to 253.00
Vapor Pressure (mmHg@25.00 °C) 0.019
Vapor Density (Air =1)
Fraction Csp3 0.35
LogP 2.45
iLOGP 3.37
XLOGP3 4.83
WLOGP 4.12
MLOGP 3.63
ESOL Log S -4.34
ESOL Solubility (mg/ml) 0.013
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.66
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.28
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.54
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.397
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.532
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