| PUBCHEM ID |
71300881
|
| UNII |
537W458UAW
|
| Preferred Term |
RC 1141 ACETATE
|
| CAS |
1158176-44-3
|
| INCHIKEY |
BFZSFHYUPCIEED-XXALYEFYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN([C@@H](Cc1ccccc1)C(N(CC1)CCC1O)=O)C([C@H](Cc(cc1)ccc1-c1ccccc1)N(C)C(/C=C/CC1(CCC1)N)=O)=O
|
| Total Surface Area |
501,33
|
| Relative PSA |
0,15587
|
| TPSA |
107,18
|
| cLogS |
-5,562
|
| MW |
636,834
|
| cLogP |
4,7139
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
2,7126
|
| DrugScore |
0,301418353811603
|
| 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 |
0,2122
|
| 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 |
1,595
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,34
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8915
|
| Carcinogenicity (Three-class) |
Non-required
|
