| PUBCHEM ID |
71587872
|
| UNII |
2KT4YN1DP7
|
| Preferred Term |
GUADECITABINE
|
| CAS |
929901-49-5
|
| INCHIKEY |
GUWXKKAWLCENJA-WGWHJZDNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NC(Nc1c2ncn1[C@@H](C1)O[C@H](CO[P@@](O)(O[C@@H](C3)[C@@H](CO)O[C@H]3N(C=NC(N)=N3)C3=O)=O)[C@H]1O)=NC2=O
|
| Total Surface Area |
365,08
|
| Relative PSA |
0,60348
|
| TPSA |
280,84
|
| cLogS |
-3,097
|
| MW |
557,416
|
| cLogP |
-5,7618
|
| H-Acceptors |
19
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-29,444
|
| DrugScore |
0,12776153764986
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,2705
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4319
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4767
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5306
|
| Carcinogenicity (Three-class) |
Non-required
|
