| PUBCHEM ID |
72941608
|
| UNII |
41L7L7LGVL
|
| Preferred Term |
IPROCINODINE II HYDROCHLORIDE
|
| CAS |
83043-17-8
|
| INCHIKEY |
IAUIIKYMDWGPBH-AOKNTNQYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)NCCCCNCCCNC(/C=C/c(cc1)ccc1O[C@H]([C@@H]([C@H]1O)N=C(N)N)O[C@H](C)[C@H]1NC(N[C@H]([C@@H]([C@H]1O)NC(N)=O)OC[C@H]1O[C@@H]([C@@H]([C@H]1N2)NC(N)=O)OC[C@H]1OC2=O)=O)=O
|
| Total Surface Area |
691,56
|
| Relative PSA |
0,45646
|
| TPSA |
393,87
|
| cLogS |
-5,822
|
| MW |
936,034
|
| cLogP |
-3,919
|
| H-Acceptors |
26
|
| H-Donors |
14
|
| Ro5 violations |
3
|
| Druglikeness |
-10,083
|
| DrugScore |
0,164030079113327
|
| 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 |
-0,2641
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3579
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5138
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8399
|
| Carcinogenicity (Three-class) |
Non-required
|
