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Thallium acetate

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: Thallium acetate
IUPAC Name: thallium(1+);acetate
Molecular Formula: TlC2H3O2
SMILES: CC(=O)[O-].[Tl+]
Inchi: 1S/C2H4O2.Tl/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
Inchi Key: HQOJMTATBXYHNR-UHFFFAOYSA-M
Cas No: 563-68-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 11247
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 263.43
Mass (g/mol) 263.988
Molar Refractivity 11.56
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings
TPSA 40.13
Hetero Atoms
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 131
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP 0.00
XLOGP3 -0.21
WLOGP -1.24
MLOGP -0.49
ESOL Log S -1.34
ESOL Solubility (mg/ml) 12
ESOL Solubility (mol/l) 0.046
ESOL Class: esol_class Very soluble
Ali Log S -0.18
Ali Solubility (mg/ml) 176
Ali Solubility (mol/l) 0.67
Ali Class Very soluble
Silicos-IT LogSw 0.53
Silicos-IT Solubility (mg/ml) 901
Silicos-IT Solubility (mol/l) 3.42
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.06
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.12
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.777
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