| PUBCHEM ID |
76969737
|
| UNII |
3OL4892KSB
|
| Preferred Term |
SPIRAMYCIN III ACETATE
|
| CAS |
112501-15-2
|
| INCHIKEY |
VCZCNQGYDMIUGX-FLROPGNWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC(O[C@@H](CC(O[C@@H](C)C/C=C/C=C/[C@H]([C@@H](C)C[C@@H](CC=O)[C@H]1O[C@H]([C@H]([C@@H]2N(C)C)O)O[C@@H](C)[C@@H]2O[C@H](C[C@]2(C)O)O[C@H](C)[C@H]2OC(C)=O)O[C@H](CC2)O[C@@H](C)[C@@H]2N(C)C)=O)[C@H]1OC)=O
|
| Total Surface Area |
723,46
|
| Relative PSA |
0,25635
|
| TPSA |
207,52
|
| cLogS |
-4,972
|
| MW |
941,161
|
| cLogP |
3,3998
|
| H-Acceptors |
18
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
1,037
|
| DrugScore |
0,180868510227009
|
| 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 |
0,5515
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2544
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7496
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3137
|
| Carcinogenicity (Three-class) |
Non-required
|
