| PUBCHEM ID |
76963834
|
| UNII |
RHW5BU180N
|
| Preferred Term |
NOVOBIOCIN CALCIUM
|
| CAS |
4309-70-0
|
| INCHIKEY |
HEJBMFPJLCJWER-CWPVBXIBSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)([C@@H]([C@@H]([C@@H]1O)OC(N)=O)OC)O[C@@H]1Oc(cc1)c(C)c(OC2=O)c1C(O)=C2NC(c(cc1)cc(CC=C(C)C)c1O)=O
|
| Total Surface Area |
443,66
|
| Relative PSA |
0,3497
|
| TPSA |
196,1
|
| cLogS |
-5,272
|
| MW |
612,63
|
| cLogP |
3,27
|
| H-Acceptors |
13
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
2,3974
|
| DrugScore |
0,229551998453348
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2702
|
| 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 |
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 |
High FHMT
|
| Fish Toxicity II |
0,4685
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6823
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2899
|
| Carcinogenicity (Three-class) |
Non-required
|
