| PUBCHEM ID |
91617568
|
| UNII |
5ZYJ9PMX24
|
| Preferred Term |
TETRASODIUM 1,1,3,3-PROPANETETRAPHOSPHONATE DIHYDRATE
|
| CAS |
|
| INCHIKEY |
MNLPVFFTSLNLIX-UHFFFAOYSA-J
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OP(C(CC(P(O)(O)=O)P(O)(O)=O)P(O)(O)=O)(O)=O
|
| Total Surface Area |
198,14
|
| Relative PSA |
0,87251
|
| TPSA |
269,36
|
| cLogS |
3,574
|
| MW |
364,012
|
| cLogP |
-13,645
|
| H-Acceptors |
12
|
| H-Donors |
8
|
| Ro5 violations |
2
|
| Druglikeness |
-12,724
|
| DrugScore |
0,459063934634847
|
| 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 |
-1,0756
|
| P-glycoprotein Substrate |
Non-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 |
Carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,7482
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,4715
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0596
|
| Carcinogenicity (Three-class) |
Non-required
|
