| PUBCHEM ID |
58747637
|
| UNII |
U98SS1SU9R
|
| Preferred Term |
TIGECYCLINE, (4R)-
|
| CAS |
1422262-97-2
|
| INCHIKEY |
FPZLLRFZJZRHSY-RXEYFDPISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C)NCC(Nc1cc(N(C)C)c(C[C@@H](C[C@@H]([C@H](C(C(C(N)=O)=C2O)=O)N(C)C)[C@@]2(C2=O)O)C2=C2O)c2c1O)=O
|
| Total Surface Area |
412,46
|
| Relative PSA |
0,36331
|
| TPSA |
205,76
|
| cLogS |
-2,049
|
| MW |
585,656
|
| cLogP |
-1,1535
|
| H-Acceptors |
13
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
7,6061
|
| DrugScore |
0,369147845250926
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5097
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| 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 |
1,008
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4271
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6895
|
| Carcinogenicity (Three-class) |
Non-required
|
