| PUBCHEM ID |
91618005
|
| UNII |
6124O2BUW4
|
| Preferred Term |
HAPLOPHYTINE O-METHYLHAPLOPHYTINE
|
| CAS |
50656-44-5
|
| INCHIKEY |
GULJOSYUYNDNLZ-KDBAWQDUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN([C@H]([C@]1(CCN2CCC3)c4cc([C@@](CCN(C)[C@@]56CC7)(C6=O)c(cccc6OC)c6N5C7=O)c5OC)C=C[C@@]3(C3)[C@@]12OC3=O)c4c5OC
|
| Total Surface Area |
449,42
|
| Relative PSA |
0,20765
|
| TPSA |
101,09
|
| cLogS |
-4,719
|
| MW |
666,772
|
| cLogP |
2,6412
|
| H-Acceptors |
11
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
3,6777
|
| DrugScore |
7,17172579364338E-02
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,2425
|
| 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 |
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 |
0,8368
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6459
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7879
|
| Carcinogenicity (Three-class) |
Non-required
|
