| PUBCHEM ID |
91800231
|
| UNII |
Q4GRZ3MI7E
|
| Preferred Term |
NEOGERMERINE
|
| CAS |
134357-41-8
|
| INCHIKEY |
JOBMMOBXVRRLOS-WAZRDRBDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC(C)C(OC(C(C(C(CN1C2CCC(C)C1)C1CC(C34)(C(C)(CCC5OC(C(C)(CC)O)=O)C6CC4O)OC56O)C2(C)O)O)C13O)=O
|
| Total Surface Area |
468,78
|
| Relative PSA |
0,29487
|
| TPSA |
186,45
|
| cLogS |
-4,397
|
| MW |
693,871
|
| cLogP |
1,8915
|
| H-Acceptors |
12
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
5,3226
|
| DrugScore |
0,350041165224965
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3579
|
| 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 |
1,49
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4836
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,3954
|
| Carcinogenicity (Three-class) |
Non-required
|
