| PUBCHEM ID |
66873468
|
| UNII |
01IX3OU168
|
| Preferred Term |
TOBRAMYCIN HYDROCHLORIDE
|
| CAS |
95188-93-5
|
| INCHIKEY |
CVDADWBWFLWJNQ-TWDWGCDDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NC[C@H]([C@H](C[C@H]1N)O)O[C@@H]1O[C@H]([C@H](C[C@H]([C@@H]1O[C@H]([C@@H]([C@H]2N)O)O[C@H](CO)[C@H]2O)N)N)[C@@H]1O
|
| Total Surface Area |
317,39
|
| Relative PSA |
0,57295
|
| TPSA |
268,17
|
| cLogS |
-0,334
|
| MW |
467,518
|
| cLogP |
-7,0196
|
| H-Acceptors |
14
|
| H-Donors |
10
|
| Ro5 violations |
2
|
| Druglikeness |
3,1126
|
| DrugScore |
0,777476094997078
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,3808
|
| 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 |
Non-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 |
Low FHMT
|
| Fish Toxicity II |
2,2325
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,1337
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,7638
|
| Carcinogenicity (Three-class) |
Non-required
|
