| PUBCHEM ID |
72710713
|
| UNII |
6HF41H92UT
|
| Preferred Term |
VERTICILLIN C
|
| CAS |
51798-48-2
|
| INCHIKEY |
BMACAVUSMBJNME-LRESJZTJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@]1(N(C)C2=O)SS[C@]2([C@H]([C@]2(C3([C@@H]([C@@]45SSS[C@]6(CO)N(C)C5=O)O)c(cccc5)c5N[C@@H]3N4C6=O)c(cccc3)c3N[C@@H]22)O)N2C1=O
|
| Total Surface Area |
429,64
|
| Relative PSA |
0,50282
|
| TPSA |
292,49
|
| cLogS |
-7,88
|
| MW |
744,917
|
| cLogP |
2,0187
|
| H-Acceptors |
13
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
6,8558
|
| DrugScore |
0,269703437827122
|
| 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 |
0,8971
|
| 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 |
1,343
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,561
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8997
|
| Carcinogenicity (Three-class) |
Non-required
|
