| PUBCHEM ID |
76972100
|
| UNII |
JZ14779AZJ
|
| Preferred Term |
2-O-DESBENZOYL-2-O-TIGLYLDOCETAXEL
|
| CAS |
|
| INCHIKEY |
AOEGVETYSHPGBP-XYIDDFOTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C)OC(N[C@@H]([C@@H](C(O[C@H](C1)C(C)=C([C@@H](C([C@@](C)([C@@H](C[C@@H]2OC3)O)[C@@H]([C@H]4OC(/C(/C)=C/C)=O)[C@]23OC(C)=O)=O)O)C(C)(C)[C@@]14O)=O)O)c1ccccc1)=O
|
| Total Surface Area |
558,43
|
| Relative PSA |
0,32065
|
| TPSA |
224,45
|
| cLogS |
-5,077
|
| MW |
785,881
|
| cLogP |
2,4282
|
| H-Acceptors |
15
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-57,949
|
| DrugScore |
0,110474259105913
|
| 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 |
0,4782
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
0,6051
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6941
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5741
|
| Carcinogenicity (Three-class) |
Non-required
|
