| PUBCHEM ID |
73050806
|
| UNII |
N9A1HIM7BA
|
| Preferred Term |
MARACICLATIDE
|
| CAS |
489427-17-0
|
| INCHIKEY |
OTOMOKKNHNZSBB-ZHQNANIESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(/C(/C)=N/O)NCCC(CCNC(C)(C)/C(/C)=N/O)CCNC(CCCC(NCCCC[C@@H](C(N[C@@H](CSSC[C@@H](C(N[C@@H](Cc1ccccc1)C(N[C@@H](CSC1)C(NCCOCCOCCOCCNC(COCC(N)=O)=O)=O)=O)=O)NC([C@H](CC(O)=O)NC(CNC([C@H](CCCN=C(N)N)N2)=O)=O)=O)C2=O)=O)NC1=O)=O)=O
|
| Total Surface Area |
1309,7
|
| Relative PSA |
0,42386
|
| TPSA |
696,05
|
| cLogS |
-6,66
|
| MW |
1698,06
|
| cLogP |
-7,5309
|
| H-Acceptors |
41
|
| H-Donors |
20
|
| Ro5 violations |
3
|
| Druglikeness |
-10,194
|
| DrugScore |
8,69852962728599E-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 |
-0,6024
|
| 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 |
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 |
1,5483
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4795
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7478
|
| Carcinogenicity (Three-class) |
Non-required
|
