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Betaine

Odors

Receptor Interaction

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

General Information

Common Name: Betaine
IUPAC Name: 2-(trimethylazaniumyl)acetate
Molecular Formula: C5H11NO2
SMILES: C[N+](C)(C)CC(=O)[O-]
Inchi: 1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
Inchi Key: KWIUHFFTVRNATP-UHFFFAOYSA-N
Cas No: 107-43-7

Functional Group

Amines
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 247
Zinc: ZINC1532728
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 117.15
Mass (g/mol) 117.079
Molar Refractivity 28.35
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 40.13
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 293
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP -0.223
iLOGP -2.19
XLOGP3 -0.13
WLOGP -1.56
MLOGP -3.67
ESOL Log S -0.35
ESOL Solubility (mg/ml) 52
ESOL Solubility (mol/l) 0.444
ESOL Class: esol_class Very soluble
Ali Log S -0.26
Ali Solubility (mg/ml) 64.5
Ali Solubility (mol/l) 0.55
Ali Class Very soluble
Silicos-IT LogSw -0.82
Silicos-IT Solubility (mg/ml) 17.6
Silicos-IT Solubility (mol/l) 0.15
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding 0.376
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.404
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