| PUBCHEM ID |
71587593
|
| UNII |
37T2132Q01
|
| Preferred Term |
11-PROPIONATE 21- CHLORO DIFLORASONE
|
| CAS |
181527-42-4
|
| INCHIKEY |
GFVRBARAKYZKQQ-BZMPXQBFSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC(O[C@@H](C[C@@](C)([C@@H](C[C@@H]1C)[C@@H]2C[C@@H](C([C@]3(C)C=C4)=CC4=O)F)[C@]1(C(CCl)=O)O)[C@@]23F)=O
|
| Total Surface Area |
330,41
|
| Relative PSA |
0,18831
|
| TPSA |
80,67
|
| cLogS |
-5,021
|
| MW |
484,965
|
| cLogP |
3,2324
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
4,7345
|
| DrugScore |
0,153478045902612
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,8432
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-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 |
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 |
0,1073
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,2401
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4168
|
| Carcinogenicity (Three-class) |
Non-required
|
