| PUBCHEM ID |
76960417
|
| UNII |
F76229E21M
|
| Preferred Term |
CEFILAVANCIN
|
| CAS |
722454-12-8
|
| INCHIKEY |
OGUAFUAJSPORAH-KHCCTVBNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C[C@H](C(N[C@H]([C@@H](c(cc1)cc(Cl)c1Oc(cc([C@H](C(N[C@H](c(cc1)cc(-c(c([C@@H](C(NCCCO/N=C(\C(N[C@@H]([C@H]2SCC(Cn3ccccc3)=C(C(O)=O)N22)C2=O)=O)/c(nc(N)s2)c2Cl)=O)NC([C@H]([C@@H](c(cc2)c3)O)N4)=O)cc(O)c5)c5O)c1O)C4=O)=O)NC([C@H](CC(N)=O)N1)=O)cc4Oc2c
|
| Total Surface Area |
1356,4
|
| Relative PSA |
0,41592
|
| TPSA |
727,97
|
| cLogS |
-12,106
|
| MW |
1984,29
|
| cLogP |
-5,6915
|
| H-Acceptors |
44
|
| H-Donors |
22
|
| Ro5 violations |
3
|
| Druglikeness |
15,388
|
| DrugScore |
0,250202008460272
|
| 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 |
0,1407
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2369
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6219
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5841
|
| Carcinogenicity (Three-class) |
Non-required
|
