| PUBCHEM ID |
72710779
|
| UNII |
W23EFJ3KDD
|
| Preferred Term |
TECHNETIUM TC-99M TROFOLASTAT CATION
|
| CAS |
1333204-77-5
|
| INCHIKEY |
RQPDXUDTXCPYGU-OIOJJZKLSA-J
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
N[C@@H](CCCCN(Cc1nccn1CC(O)=O)Cc1nccn1CC(O)=O)C(NCCCC[C@@H](C(O)=O)NC(N[C@@H](CCC(O)=O)C(O)=O)=O)=O
|
| Total Surface Area |
548,28
|
| Relative PSA |
0,44806
|
| TPSA |
321,63
|
| cLogS |
1,462
|
| MW |
723,738
|
| cLogP |
-7,8877
|
| H-Acceptors |
21
|
| H-Donors |
9
|
| Ro5 violations |
3
|
| Druglikeness |
-20,816
|
| DrugScore |
0,212608433116748
|
| Mutagenic |
low
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,4265
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
2,119
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,1212
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,104
|
| Carcinogenicity (Three-class) |
Non-required
|
