| PUBCHEM ID |
56840922
|
| UNII |
J9XX668K4U
|
| Preferred Term |
MARIDOMYCIN
|
| CAS |
35775-82-7
|
| INCHIKEY |
OFBDKNBXULFDFN-FSNMLSSTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC([C@@H](CC(O[C@@H](C)C[C@H]1O[C@@H]1/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(CC)=O)O)=O)[C@H]1OC)=O
|
| Total Surface Area |
617,62
|
| Relative PSA |
0,29575
|
| TPSA |
209,35
|
| cLogS |
-4,589
|
| MW |
813,975
|
| cLogP |
1,8747
|
| H-Acceptors |
16
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
4,2509
|
| DrugScore |
0,23876691137556
|
| 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 |
0,6532
|
| 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 |
1,2996
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6113
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
2,5355
|
| Carcinogenicity (Three-class) |
Non-required
|
