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Mipafox

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Mipafox
IUPAC Name: N-[fluoro-(propan-2-ylamino)phosphoryl]propan-2-amine
Molecular Formula: C6H16FN2OP
SMILES: CC(C)NP(=O)(NC(C)C)F
Inchi: 1S/C6H16FN2OP/c1-5(2)8-11(7,10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)
Inchi Key: UOSHUBFBCPGQAY-UHFFFAOYSA-N
Cas No: 371-86-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 9738
Zinc: ZINC43065063
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.18
Mass (g/mol) 182.098
Molar Refractivity 45.27
Net Charge
HBD 2
HBA 4
Rt Bonds 4
Rings
TPSA 50.94
Hetero Atoms 5
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 65
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.06
iLOGP 2.02
XLOGP3 1.05
WLOGP 2.48
MLOGP 0.98
ESOL Log S -1.37
ESOL Solubility (mg/ml) 7.83
ESOL Solubility (mol/l) 0.043
ESOL Class: esol_class Very soluble
Ali Log S -1.71
Ali Solubility (mg/ml) 3.55
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.93
Silicos-IT Solubility (mg/ml) 2.16
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.67
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.16
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.703
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
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