| PUBCHEM ID |
72950888
|
| UNII |
38073MQB2A
|
| Preferred Term |
UMBRALISIB
|
| CAS |
1532533-67-7
|
| INCHIKEY |
IUVCFHHAEHNCFT-INIZCTEOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)Oc(ccc(-c1nn([C@@H](C)C(Oc(cc2)c3cc2F)=C(c2cc(F)ccc2)C3=O)c2ncnc(N)c12)c1)c1F
|
| Total Surface Area |
409,14
|
| Relative PSA |
0,21531
|
| TPSA |
105,15
|
| cLogS |
-8,549
|
| MW |
571,558
|
| cLogP |
5,2804
|
| H-Acceptors |
8
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
2,1797
|
| DrugScore |
0,181101135072195
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,609
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,7815
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6938
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2954
|
| Carcinogenicity (Three-class) |
Non-required
|
