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N-isopropylnor-psi-ephedrine ID: ALA3273527
Chembl Id: CHEMBL3273527
PubChem CID: 13521313
Max Phase: Preclinical
Molecular Formula: C12H19NO
Molecular Weight: 193.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)N[C@H](C)[C@H](O)c1ccccc1
Standard InChI: InChI=1S/C12H19NO/c1-9(2)13-10(3)12(14)11-7-5-4-6-8-11/h4-10,12-14H,1-3H3/t10-,12+/m1/s1
Standard InChI Key: DPMPTDANQUZYEX-PWSUYJOCSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 193.29Molecular Weight (Monoisotopic): 193.1467AlogP: 2.11#Rotatable Bonds: 4Polar Surface Area: 32.26Molecular Species: BASEHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.89CX Basic pKa: 9.70CX LogP: 2.09CX LogD: -0.16Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.77Np Likeness Score: -0.05
References 1. Hava M, Bernstein J, Smissman EE, El-Antably S.. (1976) A conformational study of beta-phenethanolamine receptor sites. 8. Pharmacological study of 3-isopropylamino-2-phenyl-trans-2-decalols., 19 (1): [PMID:1246053 ] [10.1021/jm00223a011 ]