SID50111784

ID: ALA3856145

Cas Number: 32823-06-6

PubChem CID: 10220918

Product Number: A340772, Order Now?

Max Phase: Preclinical

Molecular Formula: AlO9P3

Molecular Weight: 239.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=P1([O-])OP(=O)([O-])OP(=O)([O-])O1.[Al+3]

Standard InChI:  InChI=1S/Al.H3O9P3/c;1-10(2)7-11(3,4)9-12(5,6)8-10/h;(H,1,2)(H,3,4)(H,5,6)/q+3;/p-3

Standard InChI Key:  OSLNDIBZWONRDD-UHFFFAOYSA-K

Molfile:  

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.7922    0.8377    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
   -0.5890    1.4847    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    1.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    0.2472    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -0.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    0.2472    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    1.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    2.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    2.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  7  1  0
  2  8  2  0
  2  9  1  0
  4 10  2  0
  4 11  1  0
  6 12  2  0
  6 13  1  0
M  CHG  4   1   3   9  -1  11  -1  13  -1
M  END

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: 239.94

Molecular Weight (Monoisotopic): 239.8990

AlogP: 0.35

#Rotatable Bonds: ┄

Polar Surface Area: 139.59

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.40

CX Basic pKa: ┄

CX LogP: -1.27

CX LogD: -8.39

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.51

Np Likeness Score: 0.41

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays