| PUBCHEM ID |
119025918
|
| UNII |
65V07869HH
|
| Preferred Term |
12,13-EPOXYTRICHOTHEC-9-ENE-3,14-DIOL, (3.ALPHA.)-
|
| CAS |
101933-72-6
|
| INCHIKEY |
MOHKMXYWCZLZCT-JNWWKETESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@](CCC(C)=C1)([C@@H]1O[C@@H]1[C@@H](C2)O)[C@]2(CO)[C@@]11OC1
|
| Total Surface Area |
186,61
|
| Relative PSA |
0,28857
|
| TPSA |
62,22
|
| cLogS |
-2,077
|
| MW |
266,336
|
| cLogP |
0,3881
|
| H-Acceptors |
4
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-5,6686
|
| DrugScore |
6,12518975609758E-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 |
0,6444
|
| 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 |
1,2542
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6964
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,3276
|
| Carcinogenicity (Three-class) |
Non-required
|
