| PUBCHEM ID |
56951485
|
| UNII |
WK1NMH89VJ
|
| Preferred Term |
ERAVACYCLINE DIHYDROCHLORIDE
|
| CAS |
1334714-66-7
|
| INCHIKEY |
JYCNMRVZELJVAW-RZVFYPHASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(C)[C@@H]([C@H](C[C@H](Cc(c1c(c(NC(CN2CCCC2)=O)c2)O)c2F)C(C2=O)=C1O)[C@]2(C(O)=C1C(N)=O)O)C1=O
|
| Total Surface Area |
377,18
|
| Relative PSA |
0,36691
|
| TPSA |
193,73
|
| cLogS |
-1,864
|
| MW |
558,561
|
| cLogP |
-1,0378
|
| H-Acceptors |
12
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
6,2203
|
| DrugScore |
0,234115733550509
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,4267
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0673
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4978
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6799
|
| Carcinogenicity (Three-class) |
Non-required
|
