| PUBCHEM ID |
90479418
|
| UNII |
PLB0L4978Y
|
| Preferred Term |
DESATRINE
|
| CAS |
6746-01-6
|
| INCHIKEY |
HVONCUWNOXWZCA-LJOQNBCQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC(C)C(OC(C(C(C(CN1C2CCC(C)C1)C1CC(C3C4OC(C)=O)(C(C)(CCC5O)C6C4OC(C)=O)OC56O)C2(C)O)O)C13O)=O
|
| Total Surface Area |
464,75
|
| Relative PSA |
0,31882
|
| TPSA |
192,52
|
| cLogS |
-4,158
|
| MW |
693,828
|
| cLogP |
1,2564
|
| H-Acceptors |
13
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
4,0407
|
| DrugScore |
0,453223418280827
|
| 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 |
-0,0064
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4897
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4788
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,2076
|
| Carcinogenicity (Three-class) |
Non-required
|
