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Phendimetrazine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Phendimetrazine
IUPAC Name: 3,4-dimethyl-2-phenylmorpholine
Molecular Formula: C12H17NO
SMILES: CC1C(OCCN1C)C2=CC=CC=C2
Inchi: 1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
Inchi Key: MFOCDFTXLCYLKU-UHFFFAOYSA-N
Cas No: 21784-30-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 12460
Zinc: ZINC22010375
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 191.27
Mass (g/mol) 191.131
Molar Refractivity 61.23
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 2
TPSA 12.47
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 134.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.078
iLOGP 2.55
XLOGP3 1.85
WLOGP 1.37
MLOGP 1.74
ESOL Log S -2.44
ESOL Solubility (mg/ml) 0.69
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -1.73
Ali Solubility (mg/ml) 3.54
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.90
Silicos-IT Solubility (mg/ml) 0.24
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.15
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.8
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.554
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 1
OCT2 inhibitor 1