| PUBCHEM ID |
101324865
|
| UNII |
1M9CVO6513
|
| Preferred Term |
RUDOLFOMYCIN
|
| CAS |
69245-38-1
|
| INCHIKEY |
GFEWKUPUJDGEKH-WUZCFZOISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@](C[C@H]1O[C@H](C[C@H]2N(C)C)O[C@H](C)[C@@H]2O[C@H](C[C@H]2O)O[C@H](C)[C@@H]2O[C@H](C(N)=C2)O[C@H](C)C2=O)([C@@H](C(OC)=O)c(cc2C(c3c4c(O)ccc3O)=O)c1c(O)c2C4=O)O
|
| Total Surface Area |
583,07
|
| Relative PSA |
0,35413
|
| TPSA |
263,3
|
| cLogS |
-6,014
|
| MW |
840,873
|
| cLogP |
2,0261
|
| H-Acceptors |
18
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
6,0256
|
| DrugScore |
0,188135062478506
|
| 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 |
0,4613
|
| 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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,7869
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7274
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0823
|
| Carcinogenicity (Three-class) |
Non-required
|
