Terpin hydrate

ID: ALA2105614

Cas Number: 2451-01-6

PubChem CID: 17141

Product Number: T422833, Order Now?

Max Phase: Approved

Molecular Formula: C10H22O3

Molecular Weight: 172.27

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Cis-terpin hydrate | Terpin cis-form hydrate | Terpin hydrate | Terpin monohydrate | Terpinol | Terpinol hydrate | NSC-760418 | TERPIN HYDRATE|2451-01-6|Terpin monohydrate|Terpin (hydrate)|p-Menthane-1,8-diol monohydrate|Terpin cis-form hydrate|cis-Terpin hydrate|Terpinol hydrate|terpinene hydrate|Cis-p-menthane-1,8-diol monohydrate|Cyclohexanemethanol, 4-hydroxy-alpha,alpha,4-trimethyl-, monohydrate|cis-p-methane-1,8-diol monohydrate|Terpinol|Terpin monohydrate;cis-Terpin hydrate|NSC-760418|S3VShow More⌵

Trade Names(2): Cheracol | Terpocodein

Canonical SMILES:  CC1(O)CCC(C(C)(C)O)CC1.O

Standard InChI:  InChI=1S/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2

Standard InChI Key:  JGKJMBOJWVAMIJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.0208    2.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    0.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  1  0
  4  2  1  0
  5  4  1  0
  6  4  1  0
  7  5  1  0
  8  6  1  0
  9  2  1  0
 10  3  1  0
 11  2  1  0
 12  2  1  0
 13  3  1  0
  7  3  1  0
M  END

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 172.27

Molecular Weight (Monoisotopic): 172.1463

AlogP: 1.70

#Rotatable Bonds: 1

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.63

Np Likeness Score: 2.07

References

1. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF..  (2008)  Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models.,  18  (2): [PMID:20020916] [10.1080/15376510701857262]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

3. British National Formulary (72nd edition), 

Source

Source(3):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names
• British National Formulary