| PUBCHEM ID |
101699426
|
| UNII |
8ORO1FQM8B
|
| Preferred Term |
DEHYDROCOMMERSONINE
|
| CAS |
65428-74-2
|
| INCHIKEY |
PNSNMPAXFQRVOV-LUBYFOPBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@H](CC[C@@H](C)C1)N1[C@@H]1C2)[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)O)O[C@@H](CO)[C@H]3O[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](CO)[C@@H]4O)O[C@@H](C
|
| Total Surface Area |
701,06
|
| Relative PSA |
0,36209
|
| TPSA |
340,07
|
| cLogS |
-4,07
|
| MW |
1046,21
|
| cLogP |
-2,1453
|
| H-Acceptors |
22
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
-7,8022
|
| DrugScore |
0,171954131381584
|
| 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 |
-0,2252
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
1,2196
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5527
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,1996
|
| Carcinogenicity (Three-class) |
Danger
|
