| PUBCHEM ID |
76958643
|
| UNII |
4736R46V0G
|
| Preferred Term |
RUTAMYCIN
|
| CAS |
1404-59-7
|
| INCHIKEY |
LVWVMRBMGDJZLM-BONFEJLISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H](CC[C@H]([C@H](C)[C@@H](C1)OC(/C=C/[C@@H](C)[C@@H]([C@@H](C)C([C@@H](C)[C@@H]([C@@H](C)C([C@@]2(C)O)=O)O)=O)O)=O)O[C@]11O[C@H](C[C@H](C)O)[C@H](C)CC1)/C=C/C=C/C[C@H](C)[C@H]2O
|
| Total Surface Area |
608,5
|
| Relative PSA |
0,22123
|
| TPSA |
180,05
|
| cLogS |
-6,913
|
| MW |
777,045
|
| cLogP |
6,0151
|
| H-Acceptors |
11
|
| H-Donors |
5
|
| Ro5 violations |
3
|
| Druglikeness |
-2,9152
|
| DrugScore |
9,71553357923771E-02
|
| 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 |
0,2388
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3843
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,081
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9331
|
| Carcinogenicity (Three-class) |
Non-required
|
