| PUBCHEM ID |
121225234
|
| UNII |
XUF8PWG90O
|
| Preferred Term |
CGP-4832
|
| CAS |
113303-81-4
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@H]([C@H](C)[C@H]([C@@H](C)[C@@H](/C=C/O[C@@](C)(C1=O)Oc(c(C)c2O)c1c(C(C(N1CCOCC1)=C1NC(/C(/C)=C\C=C\[C@H]3C)=O)=O)c2C1=O)OC)OC(CC(OC[C@@H]1CN(C)CCC1)=O)=O)O)[C@@H]3O
|
| Total Surface Area |
694,85
|
| Relative PSA |
0,28222
|
| TPSA |
237
|
| cLogS |
-6,402
|
| MW |
936,061
|
| cLogP |
3,8465
|
| H-Acceptors |
18
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-3,5522
|
| DrugScore |
8,16754327184252E-02
|
| 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 |
0,3719
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
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 |
0,9228
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6082
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,882
|
| Carcinogenicity (Three-class) |
Non-required
|
