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Tripropylene glycol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Tripropylene glycol
IUPAC Name: 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol
Molecular Formula: C9H20O4
SMILES: CC(CO)OCC(C)OCC(C)O
Inchi: 1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3
Inchi Key: LCZVSXRMYJUNFX-UHFFFAOYSA-N
Cas No: 24800-44-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 32611
Zinc: ZINC2014438
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 192.25
Mass (g/mol) 192.136
Molar Refractivity 49.87
Net Charge
HBD 2
HBA 4
Rt Bonds 7
Rings
TPSA 58.92
Hetero Atoms 4
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) < -30
Boiling Point (°C@760.00mm Hg) 271
Vapor Pressure (mmHg@25.00 °C) 6.63
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.17
iLOGP 2.38
XLOGP3 -0.38
WLOGP 0.17
MLOGP -0.12
ESOL Log S -0.33
ESOL Solubility (mg/ml) 89.8
ESOL Solubility (mol/l) 0.467
ESOL Class: esol_class Very soluble
Ali Log S -0.39
Ali Solubility (mg/ml) 77.6
Ali Solubility (mol/l) 0.4
Ali Class Very soluble
Silicos-IT LogSw -0.74
Silicos-IT Solubility (mg/ml) 35.3
Silicos-IT Solubility (mol/l) 0.18
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.74
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.243
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.781
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