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Trolamine salicylate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Trolamine salicylate
IUPAC Name: 2-[bis(2-hydroxyethyl)amino]ethanol;2-hydroxybenzoic acid
Molecular Formula: C13H21NO6
SMILES: C1=CC=C(C(=C1)C(=O)O)O.C(CO)N(CCO)CCO
Inchi: 1S/C7H6O3.C6H15NO3/c8-6-4-2-1-3-5(6)7(9)10;8-4-1-7(2-5-9)3-6-10/h1-4,8H,(H,9,10);8-10H,1-6H2
Inchi Key: UEVAMYPIMMOEFW-UHFFFAOYSA-N
Cas No: 2174-16-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 25213
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 287.31
Mass (g/mol) 287.137
Molar Refractivity 72.76
Net Charge
HBD 5
HBA 7
Rt Bonds 7
Rings
TPSA 121.46
Hetero Atoms
Heavy Atoms 20
Aromatic Heavy Atoms 6
Melting Point (°C) 50
Boiling Point (°C@760.00mm Hg) 335.4
Vapor Pressure (mmHg@25.00 °C) 0.000008
Vapor Density (Air =1)
Fraction Csp3 0.46
LogP
iLOGP 1.65
XLOGP3 -1.81
WLOGP -0.64
MLOGP -0.51
ESOL Log S -0.24
ESOL Solubility (mg/ml) 165
ESOL Solubility (mol/l) 0.574
ESOL Class: esol_class Very soluble
Ali Log S -0.22
Ali Solubility (mg/ml) 172
Ali Solubility (mol/l) 0.6
Ali Class Very soluble
Silicos-IT LogSw 0.10
Silicos-IT Solubility (mg/ml) 361
Silicos-IT Solubility (mol/l) 1.26
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.34
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.867
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.086
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