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Tributyl phosphate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Tributyl phosphate
IUPAC Name: tributyl phosphate
Molecular Formula: C12H27O4P
SMILES: CCCCOP(=O)(OCCCC)OCCCC
Inchi: 1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
Inchi Key: STCOOQWBFONSKY-UHFFFAOYSA-N
Cas No: 126-73-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 31357
Zinc: ZINC1586777
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 266.31
Mass (g/mol) 266.165
Molar Refractivity 71.72
Net Charge
HBD
HBA 4
Rt Bonds 12
Rings
TPSA 54.57
Hetero Atoms 5
Heavy Atoms 17
Aromatic Heavy Atoms 0
Melting Point (°C) Less than -80
Boiling Point (°C@760.00mm Hg) 289
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1) 9.2
Fraction Csp3 1.00
LogP 4.545
iLOGP 3.89
XLOGP3 4.00
WLOGP 4.54
MLOGP 2.23
ESOL Log S -3.22
ESOL Solubility (mg/ml) 0.161
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.85
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.93
Silicos-IT Solubility (mg/ml) 0.03
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) -5.08
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.988
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.488
Carcinogenicity (Binary) 1
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