| PUBCHEM ID |
56841938
|
| UNII |
ZE856183S0
|
| Preferred Term |
GAMITHROMYCIN
|
| CAS |
145435-72-9
|
| INCHIKEY |
IMIKDFRXJJEHPP-KXHBJKOVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCN(C[C@@H](C)[C@@H]([C@](C)([C@H](CC)OC([C@@H](C)[C@@H]([C@@H](C)[C@@H]1O[C@](C)([C@H]2O)O[C@@H](C)C[C@H]2N(C)C)O[C@H](C[C@@]2(C)OC)O[C@@H](C)[C@@H]2O)=O)O)O)[C@@H](C)C[C@]1(C)O
|
| Total Surface Area |
599,96
|
| Relative PSA |
0,24275
|
| TPSA |
180,08
|
| cLogS |
-3,911
|
| MW |
791,072
|
| cLogP |
2,7819
|
| H-Acceptors |
14
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
13,406
|
| DrugScore |
0,427869668093691
|
| 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 |
0,3613
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,7139
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4736
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7977
|
| Carcinogenicity (Three-class) |
Non-required
|
