| PUBCHEM ID |
90478821
|
| UNII |
95P58G84BJ
|
| Preferred Term |
TUTIN DIACETATE
|
| CAS |
21416-52-4
|
| INCHIKEY |
BGMLPPFZTABTMY-OBEDBBGHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@]([C@H]([C@H]([C@@H]([C@@H]12)C(C)=C)OC1=O)OC(C)=O)([C@]1([C@H]3O[C@@H]33)OC1)[C@@]23OC(C)=O
|
| Total Surface Area |
256,33
|
| Relative PSA |
0,40737
|
| TPSA |
103,96
|
| cLogS |
-2,551
|
| MW |
378,376
|
| cLogP |
-0,0045
|
| H-Acceptors |
8
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-14,434
|
| DrugScore |
9,36167982572375E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
1,1748
|
| 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 |
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 |
-0,9164
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6737
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,3683
|
| Carcinogenicity (Three-class) |
Non-required
|
