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Methoxamine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Methoxamine
IUPAC Name: 2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol
Molecular Formula: C11H17NO3
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Inchi: 1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
Inchi Key: WJAJPNHVVFWKKL-UHFFFAOYSA-N
Cas No: 390-28-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 6082
Zinc: ZINC57407
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 211.26
Mass (g/mol) 211.121
Molar Refractivity 57.88
Net Charge 1
HBD 2
HBA 4
Rt Bonds 4
Rings 1
TPSA 64.71
Hetero Atoms 4
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.45
LogP 1.084
iLOGP 1.95
XLOGP3 0.51
WLOGP 0.76
MLOGP 0.66
ESOL Log S -1.50
ESOL Solubility (mg/ml) 6.63
ESOL Solubility (mol/l) 0.031
ESOL Class: esol_class Very soluble
Ali Log S -1.44
Ali Solubility (mg/ml) 7.68
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -2.21
Silicos-IT Solubility (mg/ml) 1.3
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.895
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.649
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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