| PUBCHEM ID |
72710627
|
| UNII |
V4JNK46U1U
|
| Preferred Term |
CLOMOCYCLINE SODIUM
|
| CAS |
68-20-2
|
| INCHIKEY |
VAGGWVXDNQZWRW-XGPCLQEUSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@]([C@@H](C[C@@H]([C@@H](C([O-])=C(C(NCO)=O)C1=O)N(C)C)[C@@]1(C1=O)O)C1=C(c1c(cc2)O)O)(c1c2Cl)O
|
| Total Surface Area |
330,93
|
| Relative PSA |
0,40465
|
| TPSA |
190,69
|
| cLogS |
-2,239
|
| MW |
507,902
|
| cLogP |
-2,8797
|
| H-Acceptors |
11
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
5,9321
|
| DrugScore |
0,123573534978196
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,8037
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,9399
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6244
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4697
|
| Carcinogenicity (Three-class) |
Non-required
|
