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Trimethylamine oxide

Odors

Receptor Interaction

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

General Information

Common Name: Trimethylamine oxide
IUPAC Name: N,N-dimethylmethanamine oxide
Molecular Formula: C3H9NO
SMILES: C[N+](C)(C)[O-]
Inchi: 1S/C3H9NO/c1-4(2,3)5/h1-3H3
Inchi Key: UYPYRKYUKCHHIB-UHFFFAOYSA-N
Cas No: 1184-78-7

Functional Group

Amines

Drug Likeness

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

Cross References

PubChem: 1145
Zinc: ZINC895494
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 75.11
Mass (g/mol) 75.068
Molar Refractivity 22.80
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 29.43
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 213
Boiling Point (°C@760.00mm Hg) 3.00 to 4.00
Vapor Pressure (mmHg@25.00 °C) 1716.529053
Vapor Density (Air =1) 2.04
Fraction Csp3 1.00
LogP 0.19
iLOGP 0.31
XLOGP3 -0.21
WLOGP 0.19
MLOGP -1.66
ESOL Log S -0.17
ESOL Solubility (mg/ml) 50.4
ESOL Solubility (mol/l) 0.671
ESOL Class: esol_class Very soluble
Ali Log S 0.05
Ali Solubility (mg/ml) 84
Ali Solubility (mol/l) 1.12
Ali Class Highly soluble
Silicos-IT LogSw -0.39
Silicos-IT Solubility (mg/ml) 30.4
Silicos-IT Solubility (mol/l) 0.41
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.91
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.283
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.252
Carcinogenicity (Binary) 1
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