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Dimethyl phthalate

Odors

Receptor Interaction

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

General Information

Common Name: Dimethyl phthalate
IUPAC Name: dimethyl benzene-1,2-dicarboxylate
Molecular Formula: C10H10O4
SMILES: COC(=O)C1=CC=CC=C1C(=O)OC
Inchi: 1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
Inchi Key: NIQCNGHVCWTJSM-UHFFFAOYSA-N
Cas No: 131-11-3

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 8554
Zinc: ZINC391885
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.18
Mass (g/mol) 194.058
Molar Refractivity 49.00
Net Charge
HBD
HBA 4
Rt Bonds 4
Rings 1
TPSA 52.60
Hetero Atoms 4
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 2.00 to 6.00
Boiling Point (°C@760.00mm Hg) 282.00 to 284.00
Vapor Pressure (mmHg@25.00 °C) 0.00308
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 1.26
iLOGP 2.15
XLOGP3 1.60
WLOGP 1.26
MLOGP 1.82
ESOL Log S -2.11
ESOL Solubility (mg/ml) 1.52
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.32
Ali Solubility (mg/ml) 0.94
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.55
Silicos-IT Solubility (mg/ml) 0.54
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) -6.35
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.688
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.544
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