5-ethyl-5-(p-OH-phenyl)barbituric Acid

ID: ALA1908024

Cas Number: 379-34-0

PubChem CID: 9785

Max Phase: Preclinical

Molecular Formula: C12H12N2O4

Molecular Weight: 248.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O

Standard InChI:  InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)

Standard InChI Key:  IEPXMKJNWPXDBP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
  -11.2677    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2677    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9822    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6966    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6966    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9821    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4111    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9821    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0541    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2573    3.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4708    2.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2573    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4604    1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8770    2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0905    3.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8874    3.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0801    2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5532    1.6500    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  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  2  0
  3  8  2  0
  2  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 11 16  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
  1 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1908024

   4-Hydroxyphenobarbital

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: 248.24

Molecular Weight (Monoisotopic): 248.0797

AlogP: 0.41

#Rotatable Bonds: 2

Polar Surface Area: 95.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.13

CX Basic pKa: ┄

CX LogP: 1.10

CX LogD: 0.66

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: 0.42

References

1. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

2.  (1999)  Therapeutic Drugs, 

Source

Source(2):

• Scientific Literature
• Curated Drug Metabolism Pathways