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2-(Dimethyl-lambda*4*-sulfanyl)-ethanol ID: ALA104586
Chembl Id: CHEMBL104586
Max Phase: Preclinical
Molecular Formula: C4H11OS+
Molecular Weight: 107.20
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[S+](C)CCO
Standard InChI: InChI=1S/C4H11OS/c1-6(2)4-3-5/h5H,3-4H2,1-2H3/q+1
Standard InChI Key: DPYMRUOGINZSQM-UHFFFAOYSA-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: 107.20Molecular Weight (Monoisotopic): 107.0525AlogP: -0.14#Rotatable Bonds: 2Polar Surface Area: 20.23Molecular Species: NEUTRALHBA: 1HBD: 1#RO5 Violations: ┄HBA (Lipinski): 1HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: -1.03CX LogD: -1.03Aromatic Rings: ┄Heavy Atoms: 6QED Weighted: 0.49Np Likeness Score: 1.79
References 1. Geldenhuys WJ, Lockman PR, McAfee JH, Fitzpatrick KT, Van der Schyf CJ, Allen DD.. (2004) Molecular modeling studies on the active binding site of the blood-brain barrier choline transporter., 14 (12): [PMID:15149650 ] [10.1016/j.bmcl.2004.04.020 ]