| PUBCHEM ID |
91618074
|
| UNII |
NO76854VCC
|
| Preferred Term |
DES(2-OXO-TETRAHYDROPYRIMIDINYL)-2-OXO-4-HYDROXY-TETRAHYDROPYRIMIDINYL LOPINAVIR, (S)-
|
| CAS |
221553-69-1
|
| INCHIKEY |
HECSHMHYHYDFLR-JOBLXHLTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(N[C@H](C[C@@H]([C@H](Cc1ccccc1)NC(COc1c(C)cccc1C)=O)O)Cc1ccccc1)=O)N(CC[C@@H](N1)O)C1=O
|
| Total Surface Area |
506,51
|
| Relative PSA |
0,22359
|
| TPSA |
140,23
|
| cLogS |
-5,945
|
| MW |
644,81
|
| cLogP |
4,4965
|
| H-Acceptors |
10
|
| H-Donors |
5
|
| Ro5 violations |
1
|
| Druglikeness |
6,3084
|
| DrugScore |
0,143176304547821
|
| Mutagenic |
low
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,4132
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
1,6776
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4701
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3525
|
| Carcinogenicity (Three-class) |
Non-required
|
