| PUBCHEM ID |
90479089
|
| UNII |
GL32ZJ6868
|
| Preferred Term |
VERTICINE HYDROCHLORIDE
|
| CAS |
104578-56-5
|
| INCHIKEY |
RDNDJVJNDWTGGV-LOGDSNHLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](CC1)CN(C[C@@H]([C@@H]2C3)[C@@H]4CC[C@H]2[C@H](C2)[C@H]3[C@@](C)(CC[C@@H](C3)O)[C@H]3[C@H]2O)[C@@H]1[C@@]4(C)O
|
| Total Surface Area |
308,31
|
| Relative PSA |
0,13898
|
| TPSA |
63,93
|
| cLogS |
-4,56
|
| MW |
431,658
|
| cLogP |
3,5872
|
| H-Acceptors |
4
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
4,1725
|
| DrugScore |
0,609850362005695
|
| 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 |
1,1333
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
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 |
2,1867
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,0894
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6584
|
| Carcinogenicity (Three-class) |
Non-required
|
