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Ammonium bitartrate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ammonium bitartrate
IUPAC Name: azane;(2R,3R)-2,3-dihydroxybutanedioic acid
Molecular Formula: C4H12N2O6
SMILES: [C@@H]([C@H](C(=O)O)O)(C(=O)O)O.N
Inchi: 1S/C4H6O6.H3N/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);1H3/t1-,2-;/m1./s1
Inchi Key: ZMFVLYPTTFPBNG-ZVGUSBNCSA-N
Cas No: 14307-43-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 18352
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 167.12
Mass (g/mol) 167.043
Molar Refractivity 31.94
Net Charge
HBD 5
HBA 7
Rt Bonds 3
Rings
TPSA 118.30
Hetero Atoms
Heavy Atoms 11
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 -4.89
WLOGP -1.80
MLOGP -2.98
ESOL Log S 2.40
ESOL Solubility (mg/ml) 42200
ESOL Solubility (mol/l) 253
ESOL Class: esol_class Highly soluble
Ali Log S 3.04
Ali Solubility (mg/ml) 183000
Ali Solubility (mol/l) 1090
Ali Class Highly soluble
Silicos-IT LogSw 2.44
Silicos-IT Solubility (mg/ml) 46500
Silicos-IT Solubility (mol/l) 278
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -10.79
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.509
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.904
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