| PUBCHEM ID |
121596019
|
| UNII |
H76824799X
|
| Preferred Term |
ALBOMYCIN .DELTA.2
|
| CAS |
34755-52-7
|
| INCHIKEY |
RQZRKFJHRUDTLB-IDJYBIRTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(N(CCC[C@@H](C(N[C@@H](CCCN(C(C)=O)O)C(N[C@@H](CCCN(C(C)=O)O)C(N[C@@H](CO)C(N[C@H]([C@H]([C@@H]([C@H]([C@H]1O)O)S[C@@H]1N(C=C/C(/N1C)=N\C(N)=O)C1=O)O)C(O)=O)=O)=O)=O)=O)N)O)=O
|
| Total Surface Area |
707,78
|
| Relative PSA |
0,50627
|
| TPSA |
486,56
|
| cLogS |
-1,279
|
| MW |
993,015
|
| cLogP |
-9,6412
|
| H-Acceptors |
30
|
| H-Donors |
14
|
| Ro5 violations |
3
|
| Druglikeness |
-3,4793
|
| DrugScore |
9,18423410418485E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1051
|
| 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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4638
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5193
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5578
|
| Carcinogenicity (Three-class) |
Non-required
|
