| PUBCHEM ID |
122706803
|
| UNII |
N3NC3WO30F
|
| Preferred Term |
7,8-DIHYDROXY-3,4,15-TRIACETOXYSCIRPENOL
|
| CAS |
1664355-29-6
|
| INCHIKEY |
URJKZBKWIWMEQI-IGZVRCDWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@]1([C@@H]([C@H]2OC(C)=O)OC(C)=O)[C@@](COC(C)=O)([C@@H]([C@@H](C(C)=C3)O)O)[C@@H]3O[C@H]2[C@]11OC1
|
| Total Surface Area |
302,86
|
| Relative PSA |
0,40603
|
| TPSA |
141,12
|
| cLogS |
-2,11
|
| MW |
440,443
|
| cLogP |
-0,7144
|
| H-Acceptors |
10
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
0,23376
|
| DrugScore |
8,20258042485375E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,0278
|
| 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 |
0,367
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6396
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,5843
|
| Carcinogenicity (Three-class) |
Non-required
|
