| PUBCHEM ID |
101306722
|
| UNII |
MCT59A81D1
|
| Preferred Term |
3-L-VALINEDESTRUXIN B
|
| CAS |
27482-48-0
|
| INCHIKEY |
LKJMCPAAJZITNV-OCCJOITDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C)[C@@H](C(N[C@@H](C(C)C)C(N(C)[C@@H](C)C(NCCC(O[C@H](CC(C)C)C(N1[C@H]2CCC1)=O)=O)=O)=O)=O)NC2=O
|
| Total Surface Area |
452,38
|
| Relative PSA |
0,28675
|
| TPSA |
154,22
|
| cLogS |
-2,92
|
| MW |
579,736
|
| cLogP |
1,0373
|
| H-Acceptors |
12
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
9,494
|
| DrugScore |
0,597637305397806
|
| 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 |
-0,0061
|
| 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 |
1,9259
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,1154
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6339
|
| Carcinogenicity (Three-class) |
Non-required
|
