| PUBCHEM ID |
68858974
|
| UNII |
437X58N9AU
|
| Preferred Term |
MINOCYCLINE HYDROCHLORIDE DIHYDRATE
|
| CAS |
128420-71-3
|
| INCHIKEY |
GZAQVQPBWMPNJU-ZMKIAWMISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(C)[C@@H]([C@H](C[C@H](Cc(c1c(cc2)O)c2N(C)C)C(C2=O)=C1O)[C@]2(C(O)=C1C(N)=O)O)C1=O
|
| Total Surface Area |
310,84
|
| Relative PSA |
0,36639
|
| TPSA |
164,63
|
| cLogS |
-1,435
|
| MW |
457,481
|
| cLogP |
-1,0304
|
| H-Acceptors |
10
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
4,9434
|
| DrugScore |
0,47847459830324
|
| 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 |
0,7775
|
| 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 |
0,779
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5392
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4354
|
| Carcinogenicity (Three-class) |
Non-required
|
