| PUBCHEM ID |
72941827
|
| UNII |
PQQ8L7Z138
|
| Preferred Term |
7-CYANO-5,7,8,9,10,11,11A,12-OCTAHYDRO-5-(HYDROXYMETHYL)-4-METHOXY-13-METHYL-8,11-IMINOAZEPINO(1,2-B)ISOQUINOLINE-10-CARBOXYLIC ACID, (5R,7S,8S,10R,11R,11AS)-
|
| CAS |
497181-30-3
|
| INCHIKEY |
YGWHMSNGVVTUIT-BJXUOIJQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN([C@H]1C[C@H]2C(O)=O)[C@H]2[C@H](Cc2c([C@@H]3CO)c(OC)ccc2)N3[C@@H]1C#N
|
| Total Surface Area |
256,32
|
| Relative PSA |
0,27271
|
| TPSA |
97,03
|
| cLogS |
-1,711
|
| MW |
357,409
|
| cLogP |
-1,9005
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-2,175
|
| DrugScore |
0,499452615334223
|
| 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 |
0,5227
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0007
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5541
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4969
|
| Carcinogenicity (Three-class) |
Non-required
|
