| PUBCHEM ID |
91800259
|
| UNII |
28F0748H5U
|
| Preferred Term |
CLR-1502
|
| CAS |
1255922-30-5
|
| INCHIKEY |
ABHSKOMCZVVTMW-UHFFFAOYSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC1(C)c(cccc2)c2N(C)=C1/C=C/C(CCC/C1=C\C=C(/C2(C)C)\N(C)c3c2cccc3)/C1c1ccc(CCCCCCCCCCCCCCCCCCO[P@@](O)(OCCN(C)(C)C)=O)cc1
|
| Total Surface Area |
805,95
|
| Relative PSA |
0,085278
|
| TPSA |
84,41
|
| cLogS |
-10,439
|
| MW |
960,377
|
| cLogP |
11,958
|
| H-Acceptors |
7
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-36,094
|
| DrugScore |
0,050463606734124
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,493
|
| 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 |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Strong 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 |
0,9367
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6975
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7532
|
| Carcinogenicity (Three-class) |
Non-required
|
