| PUBCHEM ID |
71300577
|
| UNII |
2617L083NZ
|
| Preferred Term |
T-2513-GLY-GLY-GLY
|
| CAS |
187803-34-5
|
| INCHIKEY |
MWOPHYKKEDTKAZ-HKBQPEDESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@](C(C=C1N2Cc3c(CC)c4cc(OCCCNC(CNC(CNC(CN)=O)=O)=O)ccc4nc13)=C(CO1)C2=O)(C1=O)O
|
| Total Surface Area |
454,58
|
| Relative PSA |
0,35741
|
| TPSA |
202,28
|
| cLogS |
-2,702
|
| MW |
620,661
|
| cLogP |
-1,3394
|
| H-Acceptors |
14
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
6,3737
|
| DrugScore |
0,567010633397966
|
| 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 |
0,1306
|
| 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 |
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 |
1,4264
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3758
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7375
|
| Carcinogenicity (Three-class) |
Non-required
|
