| PUBCHEM ID |
73425458
|
| UNII |
M47AWN73PP
|
| Preferred Term |
LONOMYCIN C
|
| CAS |
68537-50-8
|
| INCHIKEY |
XKNPSWOZNGJTIT-KNTJNFQZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@@H]([C@@H](C)[C@@H](C1)OC)O[C@@]1(CC1)O[C@@]1(C)[C@H](CC1)O[C@@]1(C)[C@H]([C@H](C)[C@@H]1OC)O[C@@H]1[C@@H]([C@H](C)[C@H]([C@@H]1C)OC)O[C@@]1(C)O)[C@@H]([C@@H](C)[C@H]([C@@H]1C)OC)O[C@]1(CC(O)=O)O
|
| Total Surface Area |
588,05
|
| Relative PSA |
0,25906
|
| TPSA |
170,06
|
| cLogS |
-5,819
|
| MW |
815,047
|
| cLogP |
2,9556
|
| H-Acceptors |
14
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
3,0441
|
| DrugScore |
0,307492684625484
|
| 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 |
0,4384
|
| 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 |
1,2999
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,2705
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,463
|
| Carcinogenicity (Three-class) |
Non-required
|
