| PUBCHEM ID |
71587922
|
| UNII |
85MH6IX708
|
| Preferred Term |
SARPAGINE HYDROCHLORIDE
|
| CAS |
1079047-76-9
|
| INCHIKEY |
FFWUKYZEQYRNHR-PHYMNTMZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C/C=C(/C1)\[C@H](C2)[C@@H](CO)[C@H](C3)N1[C@@H]2c1c3c(cc(cc2)O)c2[nH]1
|
| Total Surface Area |
221,94
|
| Relative PSA |
0,19708
|
| TPSA |
59,49
|
| cLogS |
-2,632
|
| MW |
310,396
|
| cLogP |
2,4395
|
| H-Acceptors |
4
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
2,0345
|
| DrugScore |
0,828981242408667
|
| 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 |
0,833
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-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 |
1,1651
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4648
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5997
|
| Carcinogenicity (Three-class) |
Non-required
|
