| PUBCHEM ID |
75905628
|
| UNII |
7PB008085S
|
| Preferred Term |
ANTHELMYCIN
|
| CAS |
12706-94-4
|
| INCHIKEY |
VQQSDVBOXQHCHU-SKPOXZENSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
N[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)O[C@H]([C@H]([C@@H]1N)O)O[C@@H](CO)[C@@H]1O)O[C@@H]([C@H]1O)N(C=CC(N)=N2)C2=O)[C@H]1O
|
| Total Surface Area |
384,6
|
| Relative PSA |
0,61079
|
| TPSA |
340,72
|
| cLogS |
0,191
|
| MW |
583,546
|
| cLogP |
-9,0144
|
| H-Acceptors |
19
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
0,13664
|
| DrugScore |
0,485133936667529
|
| 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 |
-0,0489
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| 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 |
Low FHMT
|
| Fish Toxicity II |
1,5308
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3454
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,9787
|
| Carcinogenicity (Three-class) |
Non-required
|
