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Fosetyl-al

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Fosetyl-al
IUPAC Name: null
Molecular Formula: C6H15AlO9P3+3
SMILES: CCOP(=O)=O.CCOP(=O)=O.CCOP(=O)=O.[Al+3]
Inchi: 1S/3C2H5O3P.Al/c3*1-2-5-6(3)4;/h3*2H2,1H3;/q;;;+3
Inchi Key: OIPMQULDKWSNGX-UHFFFAOYSA-N
Cas No: 39148-24-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 6328269
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 351.08
Mass (g/mol) 350.974
Molar Refractivity 60.15
Net Charge
HBD
HBA 9
Rt Bonds 6
Rings
TPSA 232.53
Hetero Atoms
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP
iLOGP 0.00
XLOGP3 -1.61
WLOGP 3.33
MLOGP -0.87
ESOL Log S -0.61
ESOL Solubility (mg/ml) 86.9
ESOL Solubility (mol/l) 0.248
ESOL Class: esol_class Very soluble
Ali Log S -2.76
Ali Solubility (mg/ml) 0.61
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.26
Silicos-IT Solubility (mg/ml) 191
Silicos-IT Solubility (mol/l) 0.55
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.58
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding -0.18
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.74
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