3-Pentadecyl-benzene-1,2-diol

ID: ALA8087

Chembl Id: CHEMBL8087

Cas Number: 492-89-7

PubChem CID: 68118

Max Phase: Preclinical

Molecular Formula: C21H36O2

Molecular Weight: 320.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCc1cccc(O)c1O

Standard InChI:  InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3

Standard InChI Key:  DQTMTQZSOJMZSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA8087

   3-Pentadecylcatechol

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: 320.52

Molecular Weight (Monoisotopic): 320.2715

AlogP: 6.73

#Rotatable Bonds: 14

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.55

CX Basic pKa: ┄

CX LogP: 8.10

CX LogD: 8.10

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.29

Np Likeness Score: 0.57

References

1. Fraginals R, Schaeffer M, Stampf JL, Benezra C..  (1991)  Perfluorinated analogues of poison ivy allergens. Synthesis and skin tolerogenic activity in mice.,  34  (3): [PMID:1825847] [10.1021/jm00107a022]

2. 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