| PUBCHEM ID |
121596039
|
| UNII |
6Q0NG3T8KN
|
| Preferred Term |
FREDERICAMYCIN A POTASSIUM
|
| CAS |
113974-31-5
|
| INCHIKEY |
ULOMSBFSMWGNNT-MJVAEPSASA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C/C=C/C=C/C(N1)=Cc2cc(CC[C@]3(C(c(c(O)c4C(C=C5OC)=O)c6c(O)c4C5=O)=O)C6=O)c3c(O)c2C1=O
|
| Total Surface Area |
373,15
|
| Relative PSA |
0,33756
|
| TPSA |
167,3
|
| cLogS |
-6,859
|
| MW |
539,495
|
| cLogP |
3,1124
|
| H-Acceptors |
10
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
0,69739
|
| DrugScore |
0,183475506169756
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
1,0668
|
| 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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-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 |
0,8012
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9461
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,951
|
| Carcinogenicity (Three-class) |
Non-required
|
