| PUBCHEM ID |
90479008
|
| UNII |
4T2Y4H1R9J
|
| Preferred Term |
FREDERICAMYCIN C
|
| CAS |
80450-65-3
|
| INCHIKEY |
LKUAAWSFMBXAPQ-VNKDHWASSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C/C=C/C=C/C(Cc(cc1CC2)c(C(O)=O)c(O)c1-c(c(O)c1C(c(c3c(c(OC)c4)O)c4O)=O)c2c(O)c1C3=O)=O
|
| Total Surface Area |
403,68
|
| Relative PSA |
0,34869
|
| TPSA |
198,89
|
| cLogS |
-6,968
|
| MW |
572,521
|
| cLogP |
4,3261
|
| H-Acceptors |
11
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-2,6852
|
| DrugScore |
7,71428799974481E-02
|
| Mutagenic |
low
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,3206
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,1702
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,5884
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9244
|
| Carcinogenicity (Three-class) |
Non-required
|
