ID: ALA4162137

Max Phase: Preclinical

Molecular Formula: C14H24O3S

Molecular Weight: 272.41

Molecule Type: Small molecule

Representations

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

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

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: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 0

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