| PUBCHEM ID |
76966873
|
| UNII |
BVI6NU6S3C
|
| Preferred Term |
EFAVIRENZ PENT-3-ENE-1-YNE, (Z)-
|
| CAS |
|
| INCHIKEY |
PUGODPXGSGWWOT-ZRMMWKCHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C/C=C\C#C[C@](C(F)(F)F)(c(cc(cc1)Cl)c1N1)OC1=O
|
| Total Surface Area |
222,82
|
| Relative PSA |
0,15483
|
| TPSA |
38,33
|
| cLogS |
-6,969
|
| MW |
315,677
|
| cLogP |
3,9999
|
| H-Acceptors |
3
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-23,814
|
| DrugScore |
0,13854346349529
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,7297
|
| P-glycoprotein Substrate |
Non-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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-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 |
0,8998
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9534
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4692
|
| Carcinogenicity (Three-class) |
Danger
|
