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Tartar emetic

Odors

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Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Tartar emetic
IUPAC Name: dipotassium;antimony(3+);(2R,3R)-2,3-dioxidobutanedioate;trihydrate
Molecular Formula: C8H10K2O15Sb2
SMILES: [C@@H]([C@H](C(=O)[O-])[O-])(C(=O)[O-])[O-].[C@@H]([C@H](C(=O)[O-])[O-])(C(=O)[O-])[O-].O.O.O.[K+].[K+].[Sb+3].[Sb+3]
Inchi: 1S/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/t2*1-,2-;;;;;;;/m11......./s1
Inchi Key: WBTCZEPSIIFINA-MSFWTACDSA-J
Cas No: 28300-74-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 73415808
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 667.87
Mass (g/mol) 665.737
Molar Refractivity 49.66
Net Charge
HBD 3
HBA 15
Rt Bonds 6
Rings
TPSA 280.45
Hetero Atoms
Heavy Atoms 27
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 0.50
LogP
iLOGP 0.00
XLOGP3 -5.19
WLOGP -8.02
MLOGP -6.15
ESOL Log S -0.32
ESOL Solubility (mg/ml) 323
ESOL Solubility (mol/l) 0.484
ESOL Class: esol_class Very soluble
Ali Log S -0.05
Ali Solubility (mg/ml) 588
Ali Solubility (mol/l) 0.88
Ali Class Very soluble
Silicos-IT LogSw 2.44
Silicos-IT Solubility (mg/ml) 186000
Silicos-IT Solubility (mol/l) 278
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -14.06
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.387
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.427
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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