Fenchyl Alcohol

ID: ALA1907996

Cas Number: 1632-73-1

PubChem CID: 15406

Product Number: F156588, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H18O

Molecular Weight: 154.25

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Fenchyl Alcohol | Fenchol|FENCHYL ALCOHOL|1632-73-1|1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol|(+)-Fenchol|2-Fenchanol|1,3,3-TRIMETHYL-2-NORBORNANOL|2-Norbornanol, 1,3,3-trimethyl-|3,3-Dimethyl-8,9-dinorbornan-2-ol|2217-02-9|1,3,3-Trimethylbicyclo(2.2.1)heptan-2-ol|DTXSID1041970|Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-|Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-|MFCD00066640|fenchylic alcohol|FENCHYL ALCOHOL (OD)|.alpha.-Fenchol|Fenchol, exo-|FEMA No. 2480|EINECS 216-639-5|UNII-410Q2GK1HF|AI3-0Show More⌵

Canonical SMILES:  CC12CCC(C1)C(C)(C)C2O

Standard InChI:  InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3

Standard InChI Key:  IAIHUHQCLTYTSF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.5125   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  3  1  0
  3  7  1  0
  7  4  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
  4 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1907996

   Fenchyl Alcohol

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: 154.25

Molecular Weight (Monoisotopic): 154.1358

AlogP: 2.19

#Rotatable Bonds: ┄

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: 2.15

CX LogD: 2.15

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.57

Np Likeness Score: 2.68

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. Kordali S, Kesdek M, Çakir A..  (2007)  Toxicity of monoterpenes against larvae and adults of Colorado potato beetle, Leptinotarsa decemlineata Say (Coleoptera: Chrysomelidae),  26  (3): [10.1016/j.indcrop.2007.03.009]

4. PubChem BioAssay data set, 

5.  (2013)  Method for treating skin with retinoids and retinoid boosters, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data