3-Decyl-benzene-1,2-diol

ID: ALA33019

Chembl Id: CHEMBL33019

PubChem CID: 13848091

Max Phase: Preclinical

Molecular Formula: C16H26O2

Molecular Weight: 250.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCc1cccc(O)c1O

Standard InChI:  InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15(17)16(14)18/h10,12-13,17-18H,2-9,11H2,1H3

Standard InChI Key:  RIJPREMBVOLUIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA33019

   3-Decylcatechol

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: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 250.38

Molecular Weight (Monoisotopic): 250.1933

AlogP: 4.78

#Rotatable Bonds: 9

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: 9.55

CX Basic pKa: ┄

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.49

Np Likeness Score: 0.73

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