ID: ALA1374101

Max Phase: Phase

Molecular Formula: Cr2K2O7

Molecular Weight: 294.18

Molecule Type: Small molecule

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

Properties

Molecular Weight: 294.18

Molecular Weight (Monoisotopic): 293.7728

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. PubChem BioAssay data set, 

2. Greene N, Fisk L, Naven RT, Note RR, Patel ML, Pelletier DJ..  (2010)  Developing structure-activity relationships for the prediction of hepatotoxicity.,  23  (7): [PMID:20553011] [10.1021/tx1000865]

3. Ekins S, Williams AJ, Xu JJ..  (2010)  A predictive ligand-based Bayesian model for human drug-induced liver injury.,  38  (12): [PMID:20843939] [10.1124/dmd.110.035113]

4. PubChem BioAssay data set, 

5. Unpublished dataset, 

6. PubChem BioAssay data set, 

7. Liang XR, Miao FP, Song YP, Liu XH, Ji NY..  (2016)  Citrinovirin with a new norditerpene skeleton from the marine algicolous fungus Trichoderma citrinoviride.,  26  (20): [PMID:27612543] [10.1016/j.bmcl.2016.08.093]

8. Unpublished dataset, 

9. Bacalhau P, Fernandes L, Rosário Martins M, Candeias F, Carreiro EP, López Ó, Teresa Caldeira A, Totobenazara J, Guedes RC, Burke AJ..  (2019)  In silico, NMR and pharmacological evaluation of an hydroxyoxindole cholinesterase inhibitor.,  27  (2): [PMID:30578075] [10.1016/j.bmc.2018.12.007]

Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• Gene Expression Atlas Compounds