| PUBCHEM ID |
72941486
|
| UNII |
O8IM28G02S
|
| Preferred Term |
DIACETYLJERVINE
|
| CAS |
7622-06-2
|
| INCHIKEY |
AETQSOZEKYWGIJ-ATYUTGPHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]1[C@@](CC[C@@H]2[C@@H]3[C@@H]4[C@](C)(CC[C@H](C5)OC(C)=O)C5=CC3)(C(C)=C2C4=O)O[C@@H](C[C@@H](C)C2)[C@@H]1N2C(C)=O
|
| Total Surface Area |
368,14
|
| Relative PSA |
0,17023
|
| TPSA |
72,91
|
| cLogS |
-4,975
|
| MW |
509,684
|
| cLogP |
4,4154
|
| H-Acceptors |
6
|
| H-Donors |
0
|
| Ro5 violations |
1
|
| Druglikeness |
4,9205
|
| DrugScore |
0,453152768350315
|
| 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 |
0,8719
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
0,6136
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5884
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5522
|
| Carcinogenicity (Three-class) |
Non-required
|
