| PUBCHEM ID |
56842144
|
| UNII |
VDXVABRQTV
|
| Preferred Term |
L-377202
|
| CAS |
207395-85-5
|
| INCHIKEY |
CZXGBIFEWYVYJY-NPLULESDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C[C@H](C(N[C@H](C[C@@H](O[C@H](C[C@](C1)(C(CO)=O)O)c(c(O)c2C(c(c3ccc4)c4OC)=O)c1c(O)c2C3=O)O[C@@H]1C)[C@H]1O)=O)NC([C@@H](CO)NC([C@@H](CCC(N)=O)NC([C@@H](C1CCCCC1)NC([C@@H](CO)NC([C@@H](C)NC([C@@H](C[C@H](C1)O)N1C(CCCC(O)=O)=O)=O)=O)=O)=O)=O)=O
|
| Total Surface Area |
1003,1
|
| Relative PSA |
0,41517
|
| TPSA |
545,14
|
| cLogS |
-6,733
|
| MW |
1396,46
|
| cLogP |
-3,6196
|
| H-Acceptors |
34
|
| H-Donors |
17
|
| Ro5 violations |
3
|
| Druglikeness |
3,5737
|
| DrugScore |
0,170165031379249
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,0369
|
| 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 |
1,3248
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4788
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7994
|
| Carcinogenicity (Three-class) |
Non-required
|
