| PUBCHEM ID |
76962732
|
| UNII |
I8743EEB07
|
| Preferred Term |
BIS(THIAZOL-5-YLMETHYL)-4,15-DIHYDROXY-10-ISOPROPYL-8,11-DIOXO-3,6,13,16-TETRABENZYL-2,7,9,12,17-PENTAAZAOCTADECANEDIOATE, (3S,4S,6S,10S,13S,15S,16S)-
|
| CAS |
|
| INCHIKEY |
UFFLDXFQXNYZLF-BHRSBNONSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(N[C@H](C[C@@H]([C@H](Cc1ccccc1)NC(OCc1cncs1)=O)O)Cc1ccccc1)=O)NC(N[C@H](C[C@@H]([C@H](Cc1ccccc1)NC(OCc1cncs1)=O)O)Cc1ccccc1)=O
|
| Total Surface Area |
757,06
|
| Relative PSA |
0,28838
|
| TPSA |
269,61
|
| cLogS |
-9,155
|
| MW |
976,229
|
| cLogP |
6,4197
|
| H-Acceptors |
15
|
| H-Donors |
7
|
| Ro5 violations |
4
|
| Druglikeness |
-8,519
|
| DrugScore |
0,076086793674449
|
| 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 |
-0,0375
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Non-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 |
High 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 |
1,6849
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4695
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4742
|
| Carcinogenicity (Three-class) |
Non-required
|
