| PUBCHEM ID |
89490277
|
| UNII |
5DDZ7K1TCR
|
| Preferred Term |
9-(N-ACETYLAMINO)MINOCYCLINE
|
| CAS |
153621-85-3
|
| INCHIKEY |
JVSAGPUAMKRFME-LTIXMIGUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(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 |
352,31
|
| Relative PSA |
0,39281
|
| TPSA |
193,73
|
| cLogS |
-1,777
|
| MW |
514,533
|
| cLogP |
-1,3267
|
| H-Acceptors |
12
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
5,8141
|
| DrugScore |
0,427563965328863
|
| 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 |
0,8262
|
| 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 |
0,8169
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5293
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4416
|
| Carcinogenicity (Three-class) |
Non-required
|
