| PUBCHEM ID |
119057998
|
| UNII |
9BCY9X2DZE
|
| Preferred Term |
DODECAHYDRO-1,4-METHANO-1H-FLUORENE, (1.ALPHA.,4.ALPHA.,4A.BETA.,4B.BETA.,8A.BETA.,9A.BETA.)-
|
| CAS |
100680-28-2
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C(C[C@@H]1C2)[C@@H]2[C@@H](C2)[C@H]1[C@H]1[C@@H]2CCCC1
|
| Total Surface Area |
144,58
|
| Relative PSA |
0
|
| TPSA |
0
|
| cLogS |
-3,908
|
| MW |
190,329
|
| cLogP |
3,4722
|
| H-Acceptors |
0
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-5,952
|
| DrugScore |
0,394502146119733
|
| 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 |
1,5561
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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 |
-0,1285
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7602
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,1962
|
| Carcinogenicity (Three-class) |
Warning
|
