| PUBCHEM ID |
76957625
|
| UNII |
5J6D90BVL7
|
| Preferred Term |
2,5-DIDEHYDRO-5-DEOXYMOXIDECTIN
|
| CAS |
|
| INCHIKEY |
DRPILVNQQGNKCQ-CLXOQVHASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)/C=C(\C)/[C@H]([C@@H](C)/C(/C1)=N/OC)O[C@]1(C[C@H](C1)OC(C2=CC(C)=C[C@H]3OC4)=O)O[C@@H]1C/C=C(\C)/C[C@@H](C)/C=C/C=C4\[C@@]23O
|
| Total Surface Area |
482,08
|
| Relative PSA |
0,18182
|
| TPSA |
95,81
|
| cLogS |
-5,873
|
| MW |
621,812
|
| cLogP |
7,3651
|
| H-Acceptors |
8
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
4,5031
|
| DrugScore |
9,96737700834284E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,9431
|
| 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 |
0,7037
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7346
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,773
|
| Carcinogenicity (Three-class) |
Non-required
|
