| PUBCHEM ID |
72941727
|
| UNII |
2DL8Q58L40
|
| Preferred Term |
CO-122739 FREE ACID
|
| CAS |
749185-35-1
|
| INCHIKEY |
JSZXTMCMGNFZDW-VQOUBXEKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1[C@@](C)(CC1)[C@@H]3C[C@]1(C)O)[C@H]2C(CSS(O)(=O)=O)=O
|
| Total Surface Area |
304,13
|
| Relative PSA |
0,28051
|
| TPSA |
125,35
|
| cLogS |
-4,965
|
| MW |
444,655
|
| cLogP |
2,1526
|
| H-Acceptors |
5
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-2,8287
|
| DrugScore |
0,192905871079634
|
| 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 |
0,5518
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2573
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6108
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3907
|
| Carcinogenicity (Three-class) |
Non-required
|
