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Methenamine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Methenamine
IUPAC Name: 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
Molecular Formula: C6H12N4
SMILES: C1N2CN3CN1CN(C2)C3
Inchi: 1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
Inchi Key: VKYKSIONXSXAKP-UHFFFAOYSA-N
Cas No: 100-97-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 4101
Zinc: ZINC86040406
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.19
Mass (g/mol) 140.106
Molar Refractivity 51.86
Net Charge
HBD
HBA 4
Rt Bonds 0
Rings 4
TPSA 12.96
Hetero Atoms 4
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) 280
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 0.004
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -1.02
iLOGP 1.87
XLOGP3 0.28
WLOGP -2.54
MLOGP -0.30
ESOL Log S -0.89
ESOL Solubility (mg/ml) 18.2
ESOL Solubility (mol/l) 0.13
ESOL Class: esol_class Very soluble
Ali Log S -0.11
Ali Solubility (mg/ml) 108
Ali Solubility (mol/l) 0.77
Ali Class Very soluble
Silicos-IT LogSw 1.15
Silicos-IT Solubility (mg/ml) 1980
Silicos-IT Solubility (mol/l) 14.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.96
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.064
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 3.542
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