| PUBCHEM ID |
71587960
|
| UNII |
H24O03I2RP
|
| Preferred Term |
(2-(((2-(2-AMINO-3-HYDROXY-2-(HYDROXYMETHYL)PROPOXY)-1-HYDROXYPROPYL)HYDROXYPHOSPHORYL)OXY)-1-HYDROXYPROPYL)PHOSPHONIC ACID
|
| CAS |
1262243-12-8
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@@H](O)[P@](O)(O[C@@H](C)[C@@H](O)P(O)(O)=O)=O)OCC(CO)(CO)N
|
| Total Surface Area |
260,22
|
| Relative PSA |
0,61875
|
| TPSA |
239,85
|
| cLogS |
1,49
|
| MW |
397,253
|
| cLogP |
-10,149
|
| H-Acceptors |
12
|
| H-Donors |
8
|
| Ro5 violations |
2
|
| Druglikeness |
-27,605
|
| DrugScore |
0,265948731337269
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-1,116
|
| 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 |
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 |
2,1854
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,5946
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1395
|
| Carcinogenicity (Three-class) |
Non-required
|
