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Dipentyl phthalate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Dipentyl phthalate
IUPAC Name: dipentyl benzene-1,2-dicarboxylate
Molecular Formula: C18H26O4
SMILES: CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC
Inchi: 1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
Inchi Key: IPKKHRVROFYTEK-UHFFFAOYSA-N
Cas No: 131-18-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 8561
Zinc: ZINC1680363
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 306.40
Mass (g/mol) 306.183
Molar Refractivity 87.46
Net Charge
HBD
HBA 4
Rt Bonds 12
Rings 1
TPSA 52.60
Hetero Atoms 4
Heavy Atoms 22
Aromatic Heavy Atoms 6
Melting Point (°C) < -55
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.56
LogP 4.381
iLOGP 3.60
XLOGP3 5.62
WLOGP 4.38
MLOGP 3.91
ESOL Log S -4.69
ESOL Solubility (mg/ml) 0.006
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.49
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.77
Silicos-IT Solubility (mg/ml) 0
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) -4.18
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.925
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.39
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0