| PUBCHEM ID |
101042999
|
| UNII |
3QAI9CTO3Q
|
| Preferred Term |
NORTRYPTOQUIVALONE
|
| CAS |
55387-46-7
|
| INCHIKEY |
KKKXNFWTLBZDAQ-RDUQTRIHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C(C(N1[C@@H](C[C@]([C@H]2N([C@@H]3C)O)(c(cccc4)c4N2C3=O)O2)C2=O)=Nc(cccc2)c2C1=O)=O
|
| Total Surface Area |
331,19
|
| Relative PSA |
0,29415
|
| TPSA |
119,82
|
| cLogS |
-3,902
|
| MW |
488,499
|
| cLogP |
0,6391
|
| H-Acceptors |
10
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
0,80331
|
| DrugScore |
0,563881415583811
|
| 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 |
0,9639
|
| P-glycoprotein Substrate |
Non-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 |
1,0762
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5934
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5015
|
| Carcinogenicity (Three-class) |
Non-required
|
