| PUBCHEM ID |
90479560
|
| UNII |
NR4B2SX17S
|
| Preferred Term |
CHLORTETRACYCLINE CALCIUM
|
| CAS |
57122-99-3
|
| INCHIKEY |
BRXWPGYMDYZZNU-NAUDNZITSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@]([C@@H](C[C@@H]([C@@H](C(C(C(N)=O)=C1O)=O)N(C)C)[C@@]1(C1=O)O)C1=C(c1c(cc2)O)O)(c1c2Cl)O
|
| Total Surface Area |
306,7
|
| Relative PSA |
0,40248
|
| TPSA |
181,62
|
| cLogS |
-2,001
|
| MW |
478,884
|
| cLogP |
-0,6542
|
| H-Acceptors |
10
|
| H-Donors |
6
|
| Ro5 violations |
1
|
| Druglikeness |
5,621
|
| DrugScore |
0,456150376986926
|
| 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 |
0,7737
|
| 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 |
0,8042
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6815
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1711
|
| Carcinogenicity (Three-class) |
Non-required
|
