(E)-2-((3,7-dimethylocta-2,6-dien-1-yl)thio)ethanol

ID: ALA3219987

PubChem CID: 71498497

Max Phase: Preclinical

Molecular Formula: C12H22OS

Molecular Weight: 214.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCC/C(C)=C/CSCCO

Standard InChI:  InChI=1S/C12H22OS/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7,13H,4,6,8-10H2,1-3H3/b12-7+

Standard InChI Key:  UURZZPVRNJSPOS-KPKJPENVSA-N

Molfile:  

     RDKit          2D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.4100   -8.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   -9.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8389   -8.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292  -10.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5550   -9.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2678   -8.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9839   -9.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6967   -8.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9870   -9.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990   -9.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -8.7928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -9.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -8.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414   -9.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3219987

   2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol

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: 214.37

Molecular Weight (Monoisotopic): 214.1391

AlogP: 3.40

#Rotatable Bonds: 7

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.52

Np Likeness Score: 1.51

References

1. Majmudar JD, Morrison-Logue A, Song J, Hrycyna CA, Gibbs RA.  (2012)  Identification of a novel nanomolar inhibitor of hIcmt via a carboxylate replacement approach,  3  (9): [10.1039/C2MD20108A]

Source

Source(1):

• Scientific Literature