3-Decyl-phenol

ID: ALA33202

Chembl Id: CHEMBL33202

Cas Number: 63442-89-7

PubChem CID: 20034951

Max Phase: Preclinical

Molecular Formula: C16H26O

Molecular Weight: 234.38

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-Decyl-Phenol | 3-decylphenol|3-Decyl-phenol|CHEMBL33202|63442-89-7|SCHEMBL1835798|BDBM50469664|F88715

Canonical SMILES:  CCCCCCCCCCc1cccc(O)c1

Standard InChI:  InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-11-15-12-10-13-16(17)14-15/h10,12-14,17H,2-9,11H2,1H3

Standard InChI Key:  HRMIBYZWBMSUHC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA33202

   3-Decylphenol

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: 234.38

Molecular Weight (Monoisotopic): 234.1984

AlogP: 5.08

#Rotatable Bonds: 9

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.11

CX Basic pKa: ┄

CX LogP: 6.18

CX LogD: 6.18

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.59

Np Likeness Score: 0.48

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