| PUBCHEM ID |
88101405
|
| UNII |
M2U9M12FYT
|
| Preferred Term |
2-HYDROXYMETHYL-1,2-DEHYDROETHISTERONE
|
| CAS |
60142-08-7
|
| INCHIKEY |
KVINKXWDTJUXKW-LHZXLZLDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1[C@@](C)(C=C1CO)C3=CC1=O)[C@@]2(C#C)O
|
| Total Surface Area |
252,75
|
| Relative PSA |
0,15525
|
| TPSA |
57,53
|
| cLogS |
-3,883
|
| MW |
340,461
|
| cLogP |
2,6532
|
| H-Acceptors |
3
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
2,3859
|
| DrugScore |
0,7515251721617
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,4988
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
0,5722
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0854
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1814
|
| Carcinogenicity (Three-class) |
Non-required
|
