| PUBCHEM ID |
71587054
|
| UNII |
XH41QR4E2K
|
| Preferred Term |
SPIRAMYCIN I ADIPATE
|
| CAS |
23293-98-3
|
| INCHIKEY |
PLQDGTZICFBBSO-MKVIXIQMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@H](CC1)N(C)C)O[C@@H]1O[C@@H]([C@@H](C)C[C@@H](CC=O)[C@H]([C@@H]([C@H](C1)O)OC)O[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]2O)/C=C/C=C/C[C@H](C)OC1=O
|
| Total Surface Area |
642,38
|
| Relative PSA |
0,25776
|
| TPSA |
195,38
|
| cLogS |
-3,882
|
| MW |
843,061
|
| cLogP |
1,9762
|
| H-Acceptors |
16
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
1,3358
|
| DrugScore |
0,233888352754022
|
| 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 |
0,2381
|
| 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 |
1,3202
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6975
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,8645
|
| Carcinogenicity (Three-class) |
Non-required
|
