| PUBCHEM ID |
90479481
|
| UNII |
6H3828433I
|
| Preferred Term |
ACETYLTHEVETIN A, (ALL O-ACETYL)-
|
| CAS |
63971-10-8
|
| INCHIKEY |
BODNAXGZMZECKO-YZQHKENLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H]([C@@H]([C@H]1OC(C)=O)OC)O[C@H]([C@H]([C@@H]2OC(C)=O)OC(C)=O)O[C@@H](CO[C@H]([C@H]([C@@H]3OC(C)=O)OC(C)=O)O[C@@H](COC(C)=O)[C@@H]3OC(C)=O)[C@@H]2OC(C)=O)O[C@@H]1O[C@H](CC1)C[C@H](CC[C@@H]([C@H]2CC[C@@]3(C)[C@@H](CC4)C(CO5)=CC5=O)[C@@]34O)[C@]1
|
| Total Surface Area |
857,06
|
| Relative PSA |
0,35412
|
| TPSA |
338,61
|
| cLogS |
-6,991
|
| MW |
1209,25
|
| cLogP |
1,5035
|
| H-Acceptors |
27
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-2,3255
|
| DrugScore |
0,15027296631897
|
| 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 |
0,5414
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
0,5941
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1011
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,9235
|
| Carcinogenicity (Three-class) |
Non-required
|
