2-(4-methylcyclohex-3-enyl)propan-2-yl 2-(2-hydroxyethylthio)acetate

ID: ALA4162137

Chembl Id: CHEMBL4162137

PubChem CID: 145958470

Max Phase: Preclinical

Molecular Formula: C14H24O3S

Molecular Weight: 272.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CCC(C(C)(C)OC(=O)CSCCO)CC1

Standard InChI:  InChI=1S/C14H24O3S/c1-11-4-6-12(7-5-11)14(2,3)17-13(16)10-18-9-8-15/h4,12,15H,5-10H2,1-3H3

Standard InChI Key:  AEBOHABDOARITH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4162137

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 272.41

Molecular Weight (Monoisotopic): 272.1446

AlogP: 2.78

#Rotatable Bonds: 6

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.46

Np Likeness Score: 0.98

References

1. Zhu W, Liu X, Wang Y, Tong Y, Hu Y..  (2018)  Discovery of a novel series of α-terpineol derivatives as promising anti-asthmatic agents: Their design, synthesis, and biological evaluation.,  143  [PMID:29202404] [10.1016/j.ejmech.2017.07.068]

Source

Source(1):

• Scientific Literature