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Triphenylphosphine

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Triphenylphosphine
IUPAC Name: triphenylphosphane
Molecular Formula: C18H15P
SMILES: C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3
Inchi: 1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
Inchi Key: RIOQSEWOXXDEQQ-UHFFFAOYSA-N
Cas No: 603-35-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 11776
Zinc: ZINC8585891
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 262.29
Mass (g/mol) 262.091
Molar Refractivity 85.15
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings 3
TPSA 13.59
Hetero Atoms 1
Heavy Atoms 19
Aromatic Heavy Atoms 18
Melting Point (°C) 80.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 3.445
iLOGP 3.29
XLOGP3 5.69
WLOGP 3.44
MLOGP 5.16
ESOL Log S -5.55
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.74
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -7.54
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.86
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.976
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.331
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
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