| PUBCHEM ID |
121488158
|
| UNII |
8303E7ZEKW
|
| Preferred Term |
OBICETRAPIB CALCIUM
|
| CAS |
866399-89-5
|
| INCHIKEY |
QJYLTBPMVPTRPX-NVRNJZRHSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C[C@@H]1N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(nc2)ncc2OCCCC(O)=O)N(C(OCC)=O)c2c1cc(C(F)(F)F)cc2
|
| Total Surface Area |
493,47
|
| Relative PSA |
0,17877
|
| TPSA |
105,09
|
| cLogS |
-8
|
| MW |
722,603
|
| cLogP |
7,4046
|
| H-Acceptors |
9
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-14,057
|
| DrugScore |
7,54718510465293E-02
|
| 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 |
0,6975
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
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 |
High 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 |
1,0979
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6502
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5736
|
| Carcinogenicity (Three-class) |
Non-required
|
