| PUBCHEM ID |
121304016
|
| UNII |
3QKI37EEHE
|
| Preferred Term |
REMDESIVIR
|
| CAS |
1809249-37-3
|
| INCHIKEY |
RWWYLEGWBNMMLJ-YSOARWBDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC(CC)COC([C@H](C)N[P@](OC[C@H]([C@H]([C@H]1O)O)O[C@]1(c1ccc2n1ncnc2N)C#N)(Oc1ccccc1)=O)=O
|
| Total Surface Area |
442,93
|
| Relative PSA |
0,37577
|
| TPSA |
213,36
|
| cLogS |
-4,994
|
| MW |
602,583
|
| cLogP |
0,3048
|
| H-Acceptors |
14
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-21,381
|
| DrugScore |
4,94778806960806E-02
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1451
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
1,241
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5625
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7169
|
| Carcinogenicity (Three-class) |
Non-required
|
