| PUBCHEM ID |
92043388
|
| UNII |
N09QLW5PXU
|
| Preferred Term |
CETOCYCLINE
|
| CAS |
29144-42-1
|
| INCHIKEY |
IRCLZBUBOWPFCH-ONJZCGHCSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C(C([C@@]([C@H](Cc1c(C)c2ccc(C)c(O)c2c(O)c11)[C@@H]2N)(C1=O)O)=O)=C2O)=O
|
| Total Surface Area |
276,9
|
| Relative PSA |
0,38566
|
| TPSA |
158,15
|
| cLogS |
-4,165
|
| MW |
411,409
|
| cLogP |
0,6705
|
| H-Acceptors |
8
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
0,1847
|
| DrugScore |
0,204529569834493
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,4428
|
| 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 |
0,3477
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7063
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5029
|
| Carcinogenicity (Three-class) |
Non-required
|
