| PUBCHEM ID |
71474517
|
| UNII |
OVR52K7BDW
|
| Preferred Term |
ODALASVIR
|
| CAS |
1415119-52-6
|
| INCHIKEY |
LSYBRGMTRKJATA-IVEWBXRVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(N([C@@H](C1)c2nc(ccc(-c3c(CCc4cc(-c(cc5)cc6c5nc([C@H](C[C@H]5[C@@H]7CCCC5)N7C([C@H](C(C)C)NC(OC)=O)=O)[nH]6)c(CC5)cc4)ccc5c3)c3)c3[nH]2)[C@@H]2[C@H]1CCCC2)=O)NC(OC)=O
|
| Total Surface Area |
756,62
|
| Relative PSA |
0,20103
|
| TPSA |
174,64
|
| cLogS |
-11,582
|
| MW |
1001,28
|
| cLogP |
10,444
|
| H-Acceptors |
14
|
| H-Donors |
4
|
| Ro5 violations |
3
|
| Druglikeness |
-14,17
|
| DrugScore |
2,26832009740787E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,6254
|
| 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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
1,1327
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6443
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6139
|
| Carcinogenicity (Three-class) |
Non-required
|
