| PUBCHEM ID |
91617476
|
| UNII |
053YPP1I9C
|
| Preferred Term |
MILBEMYCIN A3 5-OXIME
|
| CAS |
114177-14-9
|
| INCHIKEY |
VDBGCWFGLMXRIK-RUTOLCLOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](CC1)[C@@H](C)O[C@]1(C[C@H](C1)OC([C@@H]2C=C(C)/C(/[C@H]3OC4)=N\O)=O)O[C@@H]1C/C=C(\C)/C[C@@H](C)/C=C/C=C4\[C@@]23O
|
| Total Surface Area |
405,99
|
| Relative PSA |
0,22353
|
| TPSA |
106,81
|
| cLogS |
-5,267
|
| MW |
541,682
|
| cLogP |
5,3306
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
2,4302
|
| DrugScore |
0,335904013211044
|
| 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 |
0,6967
|
| 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 |
0,9354
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6418
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,577
|
| Carcinogenicity (Three-class) |
Non-required
|
