| PUBCHEM ID |
122706800
|
| UNII |
IX9950I66W
|
| Preferred Term |
TRICHOTHEC-9-ENE-3,4,8,12,15-PENTOL, (3.ALPHA.,4.BETA.,8.ALPHA.)-
|
| CAS |
89121-47-1
|
| INCHIKEY |
CVNSBFOSELRQNK-VQNOOQAGSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@]1([C@@H]([C@H]2O)O)[C@@](CO)(C[C@@H](C(C)=C3)O)[C@@H]3O[C@H]2[C@]1(C)O
|
| Total Surface Area |
197,49
|
| Relative PSA |
0,3823
|
| TPSA |
110,38
|
| cLogS |
-1,305
|
| MW |
300,35
|
| cLogP |
-1,0357
|
| H-Acceptors |
6
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
0,17082
|
| DrugScore |
0,437562330306619
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,0135
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,0227
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4256
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0822
|
| Carcinogenicity (Three-class) |
Non-required
|
