| PUBCHEM ID |
58621889
|
| UNII |
546TV13NE8
|
| Preferred Term |
DALBAVANCIN B2
|
| CAS |
871132-03-5
|
| INCHIKEY |
HYBKIYPGHBKLQU-QKBDIYCHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)CCCCCCCCC(N[C@@H]([C@@H]([C@H]1O)O)[C@@H](Oc(c(Oc2ccc(C[C@@H](C(N[C@H](c3cc(Oc(cc([C@@H]4N(C)C)cc5)c5O)cc(O)c3Cl)C(N[C@@H]3C(N[C@@H](c(cc5)cc(-c(c([C@H](C(NCCCN(C)C)=O)NC([C@@H]([C@H](c(cc6)c7)O)N8)=O)cc(O)c9)c9O[C@@H]([C@@H]([C@@H]9O)O)O[C@@H](CO)[C
|
| Total Surface Area |
1289,8
|
| Relative PSA |
0,34372
|
| TPSA |
563,72
|
| cLogS |
-12,764
|
| MW |
1830,74
|
| cLogP |
-1,2628
|
| H-Acceptors |
38
|
| H-Donors |
20
|
| Ro5 violations |
3
|
| Druglikeness |
-8,1014
|
| DrugScore |
0,124972001347177
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3242
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
1,295
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6004
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7256
|
| Carcinogenicity (Three-class) |
Non-required
|
