| PUBCHEM ID |
71587662
|
| UNII |
XWB3Q0MU7K
|
| Preferred Term |
N2-LOSARTANYL-LOSARTAN
|
| CAS |
230971-72-9
|
| INCHIKEY |
MQQJXYHBTJOQTD-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCc1nc(Cl)c(Cn2nnc(-c(cccc3)c3-c3ccc(Cn4c(CCCC)nc(Cl)c4CO)cc3)n2)n1Cc(cc1)ccc1-c(cccc1)c1-c1n[nH]nn1
|
| Total Surface Area |
638,14
|
| Relative PSA |
0,21227
|
| TPSA |
153,93
|
| cLogS |
-8,581
|
| MW |
827,822
|
| cLogP |
8,7527
|
| H-Acceptors |
13
|
| H-Donors |
2
|
| Ro5 violations |
3
|
| Druglikeness |
-5,8717
|
| DrugScore |
6,71127662327919E-02
|
| 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 |
0,0838
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
1,3133
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7115
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6392
|
| Carcinogenicity (Three-class) |
Non-required
|
