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Thallium

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Thallium
IUPAC Name: thallium
Molecular Formula: Tl
SMILES: [Tl]
Inchi: 1S/Tl
Inchi Key: BKVIYDNLLOSFOA-UHFFFAOYSA-N
Cas No: 7440-28-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 4
Veber Violations 1
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 5359464
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 885.43
Mass (g/mol) 204.974
Molar Refractivity 278.55
Net Charge
HBD
HBA 6
Rt Bonds 53
Rings
TPSA 78.90
Hetero Atoms
Heavy Atoms 63
Aromatic Heavy Atoms 0
Melting Point (°C) 304
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.84
LogP
iLOGP 11.82
XLOGP3 22.39
WLOGP 18.10
MLOGP 9.49
ESOL Log S -15.94
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Insoluble
Ali Log S -24.44
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -17.50
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Insoluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) 4.20
Bioavailability Score 0.17
Caco2
Human Intestinal Absorption
Plasm Protein Binding
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis
Acute Oral Toxicity
Carcinogenicity (Binary)
Carcinogenicity (Trinary) null
Eye Irritation
Hepatotoxicity
Androgen Receptor Binding
Aromatase Binding
Estrogen Receptor Binding
Glucocorticoid Receptor Binding
Thyroid Receptor Binding
BRCP inhibitor
BSEP inhibitor
OATP1B1 inhibitor
OATP1B3 inhibitor
OATP2B1 inhibitor
OCT1 inhibitor
OCT2 inhibitor