| PUBCHEM ID |
91864446
|
| UNII |
04SU82953H
|
| Preferred Term |
11.BETA.,16.ALPHA.,17,21-TETRAHYDROXY-5,9-(EPOXYBENZYLYLIDENEAMINO)-5.ALPHA.-PREGNANE-3,20-DIONE-16,17-ACETONIDE
|
| CAS |
52091-93-7
|
| INCHIKEY |
ZHMQFTXBMPGYLB-OAVHCRLQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(OC1CC(C(CC2)C34N=C(c5ccccc5)OC2(C2)C3(C)CCC2=O)C2(C)CC4O)OC12C(COC(C)=O)=O
|
| Total Surface Area |
398,67
|
| Relative PSA |
0,26019
|
| TPSA |
120,72
|
| cLogS |
-5,52
|
| MW |
579,688
|
| cLogP |
2,5384
|
| H-Acceptors |
9
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
1,741
|
| DrugScore |
0,233906065246751
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,6259
|
| 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 |
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 |
0,8122
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9071
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9602
|
| Carcinogenicity (Three-class) |
Non-required
|
