| PUBCHEM ID |
91799750
|
| UNII |
3952Z7LU8C
|
| Preferred Term |
NEOGERMITRINE
|
| CAS |
508-66-7
|
| INCHIKEY |
ZRZLKBPAQMKVJY-FAPMBQQVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C)C(O[C@H]([C@H]([C@H]([C@H](CN1[C@@H]2CC[C@@H](C)C1)[C@H]1C[C@]([C@@H]34)([C@](C)(CC[C@H]5OC(C)=O)[C@H]6C[C@@H]4OC(C)=O)O[C@@]56O)[C@@]2(C)O)O)[C@]13O)=O
|
| Total Surface Area |
459,66
|
| Relative PSA |
0,29385
|
| TPSA |
172,29
|
| cLogS |
-4,557
|
| MW |
677,829
|
| cLogP |
2,1085
|
| H-Acceptors |
12
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
5,4307
|
| DrugScore |
0,432179542654619
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3264
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4249
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5014
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,2204
|
| Carcinogenicity (Three-class) |
Non-required
|
