ID: ALA2252194

Max Phase: Preclinical

Molecular Formula: C12H16O4S

Molecular Weight: 256.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCS(=O)(=O)Oc1ccc2c(c1)C(C)(C)CO2

Standard InChI:  InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3

Standard InChI Key:  QGQSRQPXXMTJCM-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: 256.32

Molecular Weight (Monoisotopic): 256.0769

AlogP: 2.09

#Rotatable Bonds: 3

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: -0.04

References

1. Trenkamp S, Martin W, Tietjen K..  (2004)  Specific and differential inhibition of very-long-chain fatty acid elongases from Arabidopsis thaliana by different herbicides.,  101  (32): [PMID:15277688] [10.1073/pnas.0404600101]

Source

Source(1):

• Scientific Literature