| PUBCHEM ID |
76969148
|
| UNII |
04SCW110Y4
|
| Preferred Term |
FURALTADONE HYDROCHLORIDE, (R)-
|
| CAS |
2818-22-6
|
| INCHIKEY |
PPSVFZXMDMUIGB-QCKCDBGISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
[O-][N@@H+](c1ccc(/C=N/N(C[C@H](CN2CCOCC2)O2)C2=O)o1)O
|
| Total Surface Area |
251,1
|
| Relative PSA |
0,43604
|
| TPSA |
109,25
|
| cLogS |
-2,918
|
| MW |
326,308
|
| cLogP |
-0,8928
|
| H-Acceptors |
10
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
0,89101
|
| DrugScore |
0,164480341430812
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3296
|
| 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 |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,5337
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,395
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5573
|
| Carcinogenicity (Three-class) |
Danger
|
