| PUBCHEM ID |
86583338
|
| UNII |
90R5Q4BW17
|
| Preferred Term |
BACILYSIN
|
| CAS |
29393-20-2
|
| INCHIKEY |
XFOUAXMJRHNTOP-PFQXTLEHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C(N[C@H](C[C@@H](CC1)[C@@H]2O[C@@H]2C1=O)C(O)=O)=O)N
|
| Total Surface Area |
199,77
|
| Relative PSA |
0,48356
|
| TPSA |
122,02
|
| cLogS |
-1,482
|
| MW |
270,284
|
| cLogP |
-3,6078
|
| H-Acceptors |
7
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
-9,0881
|
| DrugScore |
0,478095406241822
|
| 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 |
-0,2212
|
| P-glycoprotein Substrate |
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 |
Non-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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
2,0764
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,426
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2936
|
| Carcinogenicity (Three-class) |
Non-required
|
