| PUBCHEM ID |
91617594
|
| UNII |
LJW91E124V
|
| Preferred Term |
N-TRIFLUOROACETYLDOXORUBICINOL
|
| CAS |
66512-17-2
|
| INCHIKEY |
TWMWXCYMYAQOTO-ROPNTKIDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@H]([C@@H](C1)NC(C(F)(F)F)=O)O)O[C@@H]1O[C@H](C[C@](Cc1c(c(C(c2cccc(OC)c22)=O)c3C2=O)O)([C@@H](CO)O)O)c1c3O
|
| Total Surface Area |
419,76
|
| Relative PSA |
0,37922
|
| TPSA |
212,31
|
| cLogS |
-5,394
|
| MW |
641,546
|
| cLogP |
1,091
|
| H-Acceptors |
13
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-22,383
|
| DrugScore |
0,120282786357578
|
| 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 |
-0,1212
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| 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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0692
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5396
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8208
|
| Carcinogenicity (Three-class) |
Non-required
|
