| PUBCHEM ID |
71587454
|
| UNII |
YXY6C0J4ZX
|
| Preferred Term |
2-ACETYL-2-DECARBAMOYLDOXYCYCLINE
|
| CAS |
122861-53-4
|
| INCHIKEY |
MVCRKRBIKNEKEE-ACDFWTBPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H]1[C@@H]([C@@H]([C@@H](C(C(C(C)=O)=C2O)=O)N(C)C)[C@]22O)O)c3cccc(O)c3C(O)=C1C2=O
|
| Total Surface Area |
295,85
|
| Relative PSA |
0,36562
|
| TPSA |
155,6
|
| cLogS |
-1,739
|
| MW |
443,451
|
| cLogP |
-0,0244
|
| H-Acceptors |
9
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
2,9212
|
| DrugScore |
0,475734164145265
|
| 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 |
0,7506
|
| 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 |
0,2326
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8447
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4446
|
| Carcinogenicity (Three-class) |
Non-required
|
