S(-)-beta-Citronellol

ID: ALA1907995

Cas Number: 7540-51-4

PubChem CID: 7793

Product Number: C111343, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H20O

Molecular Weight: 156.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCC[C@H](C)CCO

Standard InChI:  InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1

Standard InChI Key:  QMVPMAAFGQKVCJ-JTQLQIEISA-N

Molfile:  

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -8.1911    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1911    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9055    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4766    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0477    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    2.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  6
  7 12  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA1907995

   (S)-(-)-β-Citronellol

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: 156.27

Molecular Weight (Monoisotopic): 156.1514

AlogP: 2.75

#Rotatable Bonds: 5

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.61

Np Likeness Score: 2.50

References

1. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

2. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays