| PUBCHEM ID |
72722205
|
| UNII |
NPI2H5M36D
|
| Preferred Term |
RM-2 GA-68
|
| CAS |
1444870-03-4
|
| INCHIKEY |
HPQFXKMKTOABLV-OACIABJLSA-K
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C[C@@H]([C@H](CC(N[C@@H](CC(C)C)C(N)=O)=O)O)NC([C@H](Cc1cnc[nH]1)NC(CNC([C@H](C(C)C)NC([C@H](C)NC([C@H](Cc1c[nH]c2c1cccc2)NC([C@H](CCC(N)=O)NC([C@@H](Cc1ccccc1)NC(CN(CC1)CCC1NC(CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)=O)=O)=O)=O)=O)=O)=O)=O)=O
|
| Total Surface Area |
1259,2
|
| Relative PSA |
0,35726
|
| TPSA |
569,98
|
| cLogS |
-3,11
|
| MW |
1639,92
|
| cLogP |
-11,79
|
| H-Acceptors |
39
|
| H-Donors |
18
|
| Ro5 violations |
3
|
| Druglikeness |
4,1913
|
| DrugScore |
0,463708566832915
|
| 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 |
-0,2708
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,5861
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3541
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8367
|
| Carcinogenicity (Three-class) |
Non-required
|
