| PUBCHEM ID |
72941516
|
| UNII |
SD6S4YY5HP
|
| Preferred Term |
DEMECLOCYCLINE CALCIUM
|
| CAS |
17146-81-5
|
| INCHIKEY |
UXOZEKMTWNWUFI-IQDXIELBSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(C)[C@@H]([C@H](C[C@H]([C@@H](c(c1c(cc2)O)c2Cl)O)C(C2=O)=C1O)[C@]2(C(O)=C1C(N)=O)O)C1=O
|
| Total Surface Area |
296,53
|
| Relative PSA |
0,41628
|
| TPSA |
181,62
|
| cLogS |
-1,587
|
| MW |
464,857
|
| cLogP |
-1,0468
|
| H-Acceptors |
10
|
| H-Donors |
6
|
| Ro5 violations |
1
|
| Druglikeness |
5,0376
|
| DrugScore |
0,471412215387199
|
| 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 |
0,6236
|
| 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 |
0,8602
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6276
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,8691
|
| Carcinogenicity (Three-class) |
Non-required
|
