| PUBCHEM ID |
70680623
|
| UNII |
5YG8GM566A
|
| Preferred Term |
.ALPHA.-SOLAMARINE
|
| CAS |
20318-30-3
|
| INCHIKEY |
QCTMYNGDIBTNSK-AQZQQWEISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]1[C@]2(NC[C@H](C)CC2)O[C@H](C2)[C@@H]1[C@](C)(CC1)[C@H]2[C@@H]2[C@@H]1[C@](C)(CC[C@H](C1)O[C@H]([C@H]([C@@H]3O[C@H]([C@H]([C@@H]4O)O)O[C@@H](CO)[C@@H]4O)O[C@H]([C@H]([C@H]4O)O)O[C@H](C)[C@H]4O)O[C@@H](CO)[C@H]3O)C1=CC2
|
| Total Surface Area |
600,47
|
| Relative PSA |
0,33201
|
| TPSA |
258,71
|
| cLogS |
-5,05
|
| MW |
884,066
|
| cLogP |
0,1533
|
| H-Acceptors |
17
|
| H-Donors |
10
|
| Ro5 violations |
3
|
| Druglikeness |
-0,972
|
| DrugScore |
0,190703846895184
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,2509
|
| P-glycoprotein Substrate |
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 |
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 |
High FHMT
|
| Fish Toxicity II |
1,2863
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4862
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0271
|
| Carcinogenicity (Three-class) |
Non-required
|
