2-Heptadecyl-6-hydroxy-benzoic acid

ID: ALA30914

Chembl Id: CHEMBL30914

Cas Number: 20261-39-6

PubChem CID: 14274508

Max Phase: Preclinical

Molecular Formula: C24H40O3

Molecular Weight: 376.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O

Standard InChI:  InChI=1S/C24H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h17,19-20,25H,2-16,18H2,1H3,(H,26,27)

Standard InChI Key:  XUSNORMUTPYOKW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA30914

   2-Heptadecyl-6-hydroxybenzoic acid

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: 376.58

Molecular Weight (Monoisotopic): 376.2977

AlogP: 7.50

#Rotatable Bonds: 17

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.64

CX Basic pKa: ┄

CX LogP: 9.60

CX LogD: 6.10

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.28

Np Likeness Score: 0.47

References

1. Hird NW, Milner PH.  (1994)  Synthesis and -lactamase inhibition of anacardic acids and their analogues,  4  (12): [10.1016/S0960-894X(01)80506-0]

Source

Source(1):

• Scientific Literature