| PUBCHEM ID |
76971566
|
| UNII |
X8Z8A2G2Y4
|
| Preferred Term |
TESTOSTERONE ENANTATE BENZILIC ACID HYDRAZONE
|
| CAS |
18625-33-7
|
| INCHIKEY |
PTVXYACXDYZNID-CKORHOBASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCC(O[C@H](CC1)[C@](C)(CC2)[C@H]1[C@@H](CC1)[C@@H]2[C@](C)(C/C2)C1=C/C2=N/NC(C(c1ccccc1)(c1ccccc1)O)=O)=O
|
| Total Surface Area |
486,9
|
| Relative PSA |
0,14818
|
| TPSA |
87,99
|
| cLogS |
-8,308
|
| MW |
624,863
|
| cLogP |
8,1418
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-16,926
|
| DrugScore |
0,047817245459631
|
| 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 |
-0,1085
|
| 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 |
High 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 |
0,7468
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7359
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6379
|
| Carcinogenicity (Three-class) |
Non-required
|
