| PUBCHEM ID |
71300966
|
| UNII |
D8HJS52NSZ
|
| Preferred Term |
ACTINOMYCIN F1
|
| CAS |
1402-44-4
|
| INCHIKEY |
CQWJGMPBDQNEKC-UKCZNJPKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C)[C@H](C(N(C)CC(N(C)CC(N(C)[C@@H](C(C)C)C(O[C@H](C)[C@@H]1NC(c2ccc(C)c(O3)c2N=C(C(C(N[C@@H]([C@@H](C)OC([C@H](C(C)C)N(C)C(CN(C)C(CN(C)C([C@@H](C(C)C)N2)=O)=O)=O)=O)C2=O)=O)=C2N)C3=C(C)C2=O)=O)=O)=O)=O)=O)NC1=O
|
| Total Surface Area |
904,46
|
| Relative PSA |
0,32444
|
| TPSA |
355,54
|
| cLogS |
-3,065
|
| MW |
1217,38
|
| cLogP |
-1,9079
|
| H-Acceptors |
28
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
5,1546
|
| DrugScore |
0,466957999497689
|
| 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 |
0,5642
|
| 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 |
1,259
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3718
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0822
|
| Carcinogenicity (Three-class) |
Non-required
|
