| PUBCHEM ID |
90479228
|
| UNII |
22ML425781
|
| Preferred Term |
GEISSOSPERMINE DIHYDRATE
|
| CAS |
6056-65-1
|
| INCHIKEY |
NMOYIJCIUQWOPR-KPZPOVKOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H](CN1[C@H](C2)[C@@]34CC1)[C@@H]2[C@@H](CO[C@@H]1[C@H]([C@@H](C[C@H](c2c(CC5)c(cccc6)c6[nH]2)N5/C2)/C2=C\C)C(OC)=O)[C@H]4N1c1c3cccc1
|
| Total Surface Area |
453,34
|
| Relative PSA |
0,12723
|
| TPSA |
61,04
|
| cLogS |
-6,093
|
| MW |
632,846
|
| cLogP |
5,7716
|
| H-Acceptors |
7
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
0,75261
|
| DrugScore |
0,202041292449244
|
| 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 |
1,2503
|
| 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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,8029
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5655
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,918
|
| Carcinogenicity (Three-class) |
Non-required
|
