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Choline tartrate (1:1)

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Choline tartrate (1:1)
IUPAC Name: 2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate
Molecular Formula: C5H14NO+
SMILES: C[N+](C)(C)CCO.C(C(C(=O)[O-])O)(C(=O)O)O
Inchi: 1S/C5H14NO.C4H6O6/c1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1
Inchi Key: QWJSAWXRUVVRLH-UHFFFAOYSA-M
Cas No: 87-67-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 10198924
Zinc: ZINC3079337
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 253.25
Mass (g/mol) 253.116
Molar Refractivity 54.95
Net Charge 1
HBD 4
HBA 7
Rt Bonds 5
Rings
TPSA 138.12
Hetero Atoms 2
Heavy Atoms 17
Aromatic Heavy Atoms 0
Melting Point (°C) 151-153
Boiling Point (°C@760.00mm Hg) 399.3
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.78
LogP -0.315
iLOGP -3.84
XLOGP3 -2.29
WLOGP -3.77
MLOGP -5.66
ESOL Log S 0.36
ESOL Solubility (mg/ml) 584
ESOL Solubility (mol/l) 2.3
ESOL Class: esol_class Highly soluble
Ali Log S -0.08
Ali Solubility (mg/ml) 213
Ali Solubility (mol/l) 0.84
Ali Class Very soluble
Silicos-IT LogSw -1.26
Silicos-IT Solubility (mg/ml) 13.9
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.47
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.372
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.691
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