| PUBCHEM ID |
71316132
|
| UNII |
28TB91QZ7K
|
| Preferred Term |
9-CHLORO-11.BETA.-HYDROXY-16.BETA.-METHYL-3,20-DIOXOPREGNA-4,6-DIENE-17,21-DIYL DIPROPANOATE
|
| CAS |
|
| INCHIKEY |
LSJIADJGLCCRMG-XYWKZLDCSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC(OCC([C@]([C@H](C)C1)([C@](C)(C[C@H]([C@]2([C@]3(C)CC4)Cl)O)[C@H]1[C@H]2C=CC3=CC4=O)OC(CC)=O)=O)=O
|
| Total Surface Area |
372,74
|
| Relative PSA |
0,22874
|
| TPSA |
106,97
|
| cLogS |
-4,827
|
| MW |
521,048
|
| cLogP |
3,8622
|
| H-Acceptors |
7
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
4,8881
|
| DrugScore |
0,174721070813048
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,0625
|
| 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 |
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 |
0,2239
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,539
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1115
|
| Carcinogenicity (Three-class) |
Non-required
|
