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Dioctyl malonate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Dioctyl malonate
IUPAC Name: dioctyl propanedioate
Molecular Formula: C19H36O4
SMILES: CCCCCCCCOC(=O)CC(=O)OCCCCCCCC
Inchi: 1S/C19H36O4/c1-3-5-7-9-11-13-15-22-18(20)17-19(21)23-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
Inchi Key: DTVMXQFQTCJMOR-UHFFFAOYSA-N
Cas No: 16958-88-6

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 1
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 85652
Zinc: ZINC95682041
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 328.49
Mass (g/mol) 328.261
Molar Refractivity 96.02
Net Charge
HBD
HBA 4
Rt Bonds 18
Rings
TPSA 52.60
Hetero Atoms 4
Heavy Atoms 23
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 363.00 to 364.00
Vapor Pressure (mmHg@25.00 °C) 0.00001
Vapor Density (Air =1)
Fraction Csp3 0.89
LogP 5.184
iLOGP 4.63
XLOGP3 6.97
WLOGP 5.18
MLOGP 3.88
ESOL Log S -5.08
ESOL Solubility (mg/ml) 0.003
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.89
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.08
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.818
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.797
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0