| PUBCHEM ID |
90479699
|
| UNII |
2D7SG520WX
|
| Preferred Term |
DESACETOXYZARAGOZIC ACID C
|
| CAS |
151990-69-1
|
| INCHIKEY |
ZOTNYZYRJOAANS-MRGAUUPCSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](CCCC[C@@]([C@@H]([C@H]1OC(CC/C=C/[C@H](C)CCCc2ccccc2)=O)O)(O[C@]1([C@@]1(C(O)=O)O)C(O)=O)O[C@@H]1C(O)=O)Cc1ccccc1
|
| Total Surface Area |
521,12
|
| Relative PSA |
0,28335
|
| TPSA |
197,12
|
| cLogS |
-5,51
|
| MW |
696,787
|
| cLogP |
4,3872
|
| H-Acceptors |
12
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-9,6074
|
| DrugScore |
0,153913542340631
|
| 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 |
-0,4289
|
| 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 |
0,622
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,3593
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,7819
|
| Carcinogenicity (Three-class) |
Non-required
|
