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Ammonium tartrate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ammonium tartrate
IUPAC Name: diazanium;2,3-dihydroxybutanedioate
Molecular Formula: C4H12N2O6
SMILES: C(C(C(=O)[O-])O)(C(=O)[O-])O.[NH4+].[NH4+]
Inchi: 1S/C4H6O6.2H3N/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);2*1H3
Inchi Key: NGPGDYLVALNKEG-UHFFFAOYSA-N
Cas No: 3164-29-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 3
Ghose Violations 3
Veber Violations 1
Egan Violations 1
Muegge Violations 5

Cross References

PubChem: 2724224
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 780.94
Mass (g/mol) 184.07
Molar Refractivity 196.10
Net Charge
HBD 6
HBA 14
Rt Bonds 7
Rings
TPSA 203.06
Hetero Atoms
Heavy Atoms 55
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 7.1X10-16
Vapor Density (Air =1)
Fraction Csp3 0.93
LogP
iLOGP 4.62
XLOGP3 1.26
WLOGP 2.22
MLOGP 0.38
ESOL Log S -5.01
ESOL Solubility (mg/ml) 0.008
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.12
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -1.43
Silicos-IT Solubility (mg/ml) 29.3
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -10.17
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.436
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.282
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