2-[4-(2-methylpropyl)phenyl]-propan-1-ol; Ibuprofen alcohol

ID: ALA4076695

Cas Number: 36039-36-8

PubChem CID: 595160

Product Number: I341514, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H20O

Molecular Weight: 192.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cc1ccc(C(C)CO)cc1

Standard InChI:  InChI=1S/C13H20O/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11,14H,8-9H2,1-3H3

Standard InChI Key:  IZXWIWYERZDWOA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   26.8570  -17.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8570  -17.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5660  -18.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2751  -17.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9801  -18.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9801  -19.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6892  -19.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3942  -19.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1032  -19.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3942  -18.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2751  -19.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5660  -19.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1479  -18.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1479  -19.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
  3 12  1  0
  2 13  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4076695

   Ibuprofen Alcohol

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: 192.30

Molecular Weight (Monoisotopic): 192.1514

AlogP: 2.98

#Rotatable Bonds: 4

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.78

Np Likeness Score: 0.49

References

1. Lynagh T, Romero-Rojo JL, Lund C, Pless SA..  (2017)  Molecular Basis for Allosteric Inhibition of Acid-Sensing Ion Channel 1a by Ibuprofen.,  60  (19): [PMID:28949138] [10.1021/acs.jmedchem.7b01072]

Source

Source(1):

• Scientific Literature