| PUBCHEM ID |
121489511
|
| UNII |
G884EC9X73
|
| Preferred Term |
FERRICHROME
|
| CAS |
15630-64-5
|
| INCHIKEY |
GGUNGDGGXMHBMJ-OCIDDWSYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(N(CCC[C@@H](C(NCC(NCC(NCC(N[C@@H](CCCN(C(C)=O)O)C(N[C@H]1CCCN(C(C)=O)O)=O)=O)=O)=O)=O)NC1=O)O)=O
|
| Total Surface Area |
517,86
|
| Relative PSA |
0,45586
|
| TPSA |
296,22
|
| cLogS |
-0,521
|
| MW |
687,705
|
| cLogP |
-5,7357
|
| H-Acceptors |
21
|
| H-Donors |
9
|
| Ro5 violations |
3
|
| Druglikeness |
4,0201
|
| DrugScore |
0,194288647535518
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,6004
|
| 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 |
Low FHMT
|
| Fish Toxicity II |
2,0328
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2657
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4713
|
| Carcinogenicity (Three-class) |
Non-required
|
