RHODINYL ACETATE

ID: ALA3138716

PubChem CID: 36690979

Max Phase: Preclinical

Molecular Formula: C12H22O2

Molecular Weight: 198.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)CCC[C@@H](C)CCOC(C)=O

Standard InChI:  InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h11H,1,5-9H2,2-4H3/t11-/m1/s1

Standard InChI Key:  WNXJCQNXNOOMDJ-LLVKDONJSA-N

Molfile:  

     RDKit          2D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.7151    0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1453    0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -0.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -0.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  4  1  0
  4  6  1  0
  5  1  1  0
  6 11  1  0
  7  5  1  0
  8  1  1  0
  9  3  2  0
 10  3  1  0
 11 13  1  0
 12  7  1  0
 13 12  1  0
 13 14  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA3138716

   [(3R)-3,7-dimethyloct-7-enyl] acetate

Molecule Features

Natural Product: Yes

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: 198.31

Molecular Weight (Monoisotopic): 198.1620

AlogP: 3.32

#Rotatable Bonds: 7

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.46

Np Likeness Score: 1.47

References

1. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

Source

Source(1):

• Scientific Literature