| PUBCHEM ID |
90479364
|
| UNII |
Q6K17X9Y3V
|
| Preferred Term |
PHYTONADIONE EPOXIDE, (E,2S,3R)-
|
| CAS |
85955-78-8
|
| INCHIKEY |
KUTXFBIHPWIDJQ-BTPXSFBUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)CCC[C@H](C)CCC[C@H](C)CCC/C(/C)=C/C[C@]1(C(c2c3cccc2)=O)O[C@@]1(C)C3=O
|
| Total Surface Area |
393,6
|
| Relative PSA |
0,1111
|
| TPSA |
46,67
|
| cLogS |
-7,397
|
| MW |
466,703
|
| cLogP |
8,9861
|
| H-Acceptors |
3
|
| H-Donors |
0
|
| Ro5 violations |
1
|
| Druglikeness |
-1,1766
|
| DrugScore |
0,108953817200144
|
| Mutagenic |
low
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,6757
|
| 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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
-0,3867
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,4036
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,9104
|
| Carcinogenicity (Three-class) |
Non-required
|
