| PUBCHEM ID |
72941834
|
| UNII |
FZ7CO35X2S
|
| Preferred Term |
CJC-1131
|
| CAS |
532951-64-7
|
| INCHIKEY |
AIWAEWBZDJARBJ-PXUUZXDZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C)[C@@H](C(N[C@@H](C)C(N[C@@H](Cc1c[nH]c2c1cccc2)C(N[C@@H](CC(C)C)C(N[C@@H](C(C)C)C(N[C@@H](CCCCN)C(NCC(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCCNC(COCCOCCNC(CCN(C(C=C1)=O)C1=O)=O)=O)C(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)NC([C@H](Cc1ccccc1)NC([C@H](CCC(O)=O)NC([
|
| Total Surface Area |
2844,1
|
| Relative PSA |
0,42211
|
| TPSA |
1528,2
|
| cLogS |
-10,012
|
| MW |
3722,12
|
| cLogP |
-23,454
|
| H-Acceptors |
96
|
| H-Donors |
52
|
| Ro5 violations |
3
|
| Druglikeness |
-20,906
|
| DrugScore |
7,54960158713225E-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 |
-0,3709
|
| 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 |
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 |
1,3684
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4691
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7856
|
| Carcinogenicity (Three-class) |
Non-required
|
