| PUBCHEM ID |
59707743
|
| UNII |
UQ6CV583Q3
|
| Preferred Term |
FLUCICLATIDE
|
| CAS |
879894-00-5
|
| INCHIKEY |
VXFFXZSNVKXXIB-SCSBXPEDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NC(COCC(NCCOCCOCCOCCNC([C@H](CSCC(N[C@@H](CCCCNC(COCC(NCCOCCOCCOCCOCCOCCNC(CO/N=C/c(cc1)ccc1F)=O)=O)=O)C(N[C@@H](CSSC[C@@H](C(N[C@H]1Cc2ccccc2)=O)NC([C@H](CC(O)=O)NC(CNC([C@H](CCCN=C(N)N)N2)=O)=O)=O)C2=O)=O)=O)NC1=O)=O)=O)=O
|
| Total Surface Area |
1393,8
|
| Relative PSA |
0,42256
|
| TPSA |
712,88
|
| cLogS |
-4,714
|
| MW |
1816,03
|
| cLogP |
-8,0636
|
| H-Acceptors |
45
|
| H-Donors |
17
|
| Ro5 violations |
3
|
| Druglikeness |
-10,239
|
| DrugScore |
0,117830343135921
|
| 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 |
-0,5613
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,5226
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5274
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6103
|
| Carcinogenicity (Three-class) |
Non-required
|
