| PUBCHEM ID |
91668170
|
| UNII |
LF24366Z4O
|
| Preferred Term |
GADOMELITOL SODIUM
|
| CAS |
227622-74-4
|
| INCHIKEY |
RWMJLVRMGDZCPI-PLGKFGFVSA-J
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OCC(C(C(C(CN(CC(C(C(C(CO)O)O)O)O)C(c(c(Br)c(C(N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)=O)c(Br)c1NC(CNC(c(cc2)ccc2NC(c(cc2)ccc2NC(CNC(CCC(C(O)=O)N(CCN(CCN(CC2)C(CCC(NCC(Nc(cc3)ccc3C(Nc(cc3)ccc3C(NCC(Nc(c(Br)c(C(N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)=
|
| Total Surface Area |
4015,4
|
| Relative PSA |
0,44565
|
| TPSA |
2525
|
| cLogS |
-10,706
|
| MW |
6319,97
|
| cLogP |
-38,965
|
| H-Acceptors |
148
|
| H-Donors |
104
|
| Ro5 violations |
3
|
| Druglikeness |
1,5157
|
| DrugScore |
0,109556235116443
|
| Mutagenic |
low
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3962
|
| 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 |
1,4573
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,538
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3776
|
| Carcinogenicity (Three-class) |
Non-required
|
