| PUBCHEM ID |
91617917
|
| UNII |
836A2PAK5H
|
| Preferred Term |
CALENDULOSIDE D
|
| CAS |
58231-98-4
|
| INCHIKEY |
MROYUZKXUGPCPD-QOLOFGRVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(CC1)C[C@H]2C3=CC[C@H]([C@@](C)(CC4)[C@@H](CC5)C(C)(C)[C@H]4O[C@@H]([C@@H]([C@H]4O[C@@H]([C@@H]([C@H]6O)O)O[C@H](CO)[C@@H]6O)O[C@@H]([C@@H]([C@H]6O)O)O[C@H](CO)[C@H]6O)O[C@H](CO)[C@H]4O)[C@]5(C)[C@]3(C)CC[C@]12C(O[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@
|
| Total Surface Area |
744,28
|
| Relative PSA |
0,37142
|
| TPSA |
374,13
|
| cLogS |
-4,928
|
| MW |
1105,27
|
| cLogP |
-1,2841
|
| H-Acceptors |
23
|
| H-Donors |
14
|
| Ro5 violations |
3
|
| Druglikeness |
-4,6323
|
| DrugScore |
0,19153359498181
|
| 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 |
-0,2361
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1071
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9847
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8523
|
| Carcinogenicity (Three-class) |
Non-required
|
