 Genomics of Drug Sensitivity in Cancer |
AICA Ribonucleotide
|
| Synonyms |
AICAR, N1-(b-D-Ribofuranosyl)-5-aminoimidazole-4-carboxamide
|
| Targets |
AMPK agonist
|
| Target pathway |
Metabolism
|
| PubCHEM ID |
65110
|
| Jsmol |
|
| Download molecule |
65110
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
|
| Smiles |
P(=O)(OCC2(OC(N1(C(N)=C(C(=O)N)N=C1))C(C2O)O))(O)O
|
| Cluster number |
144
|
| calculated LogS |
0,379
|
| Molecular weight |
338,212
|
| calculated LogP |
-6,1716
|
| H-Acceptors |
12
|
| H-Donors |
6
|
| Ro5 violations |
2
|
| Druglikeness |
-18,802
|
| DrugScore |
0,46754892052748
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity2 |
1,603
|
| Rat Acute Toxicity |
2,4155
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,7722
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor2 |
Non-inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,3748
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Substrate |
Non-substrate
|
| Biodegradation |
Not ready biodegradable
|
| Carcinogenicity (Three-class) |
Non-carcinogens
|
| Carcinogens |
Non-required
|
| Blood-Brain Barrier |
BBB+
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| Human Intestinal Absorption |
HIA-
|
| Aqueous solubility |
-2,41
|
