SID99206561

ID: ALA1720724

Cas Number: 127-54-8

PubChem CID: 228537

Product Number: B491250, Order Now?

Max Phase: Preclinical

Molecular Formula: C21H28O2

Molecular Weight: 312.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(C(C)(C)c2ccc(O)c(C(C)C)c2)ccc1O

Standard InChI:  InChI=1S/C21H28O2/c1-13(2)17-11-15(7-9-19(17)22)21(5,6)16-8-10-20(23)18(12-16)14(3)4/h7-14,22-23H,1-6H3

Standard InChI Key:  IJWIRZQYWANBMP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -3.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2 13  1  0
  3  4  1  0
  3  5  1  0
  3 14  1  0
  3 15  1  0
  4  6  1  0
  4 10  2  0
  5  7  2  0
  5 11  1  0
  6  8  2  0
  7  9  1  0
  8 12  1  0
  8 18  1  0
  9 13  2  0
  9 19  1  0
 10 16  1  0
 11 17  2  0
 12 16  2  0
 13 17  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1720724

   Bisphenol G

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: 312.45

Molecular Weight (Monoisotopic): 312.2089

AlogP: 5.67

#Rotatable Bonds: 4

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: 10.26

CX Basic pKa: ┄

CX LogP: 6.53

CX LogD: 6.53

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: 0.12

References

1. PubChem BioAssay data set, 

2. Woeste M, Steller J, Hofmann E, Kidd T, Patel R, Connolly K, Jayasinghe M, Paula S..  (2013)  Structural requirements for inhibitory effects of bisphenols on the activity of the sarco/endoplasmic reticulum calcium ATPase.,  21  (13): [PMID:23643898] [10.1016/j.bmc.2013.04.012]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays