| PUBCHEM ID |
121488129
|
| UNII |
HGV8B23C4W
|
| Preferred Term |
GERMINITRINE
|
| CAS |
465-76-9
|
| INCHIKEY |
UKKUSFKPFVXOJD-VVCWBUNVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(CC1)CN(CC(C(CC(C23)(C(C)(CCC4OC(/C(/C)=C\C)=O)C5CC3OC(C)=O)OC45O)C2(C2OC(/C(/C)=C/C)=O)O)C3C2O)C1C3(C)O
|
| Total Surface Area |
495,08
|
| Relative PSA |
0,27282
|
| TPSA |
172,29
|
| cLogS |
-4,729
|
| MW |
715,878
|
| cLogP |
3,5074
|
| H-Acceptors |
12
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
2,2139
|
| DrugScore |
0,217169263511187
|
| 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 |
0,4943
|
| 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 |
1,1072
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4911
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,5976
|
| Carcinogenicity (Three-class) |
Danger
|
