Common name
3-pyrrol-1-ylpropan-1-ol
IUPAC name
3-pyrrol-1-ylpropan-1-ol
SMILES
n1(cccc1)CCCO
Common name
3-pyrrol-1-ylpropan-1-ol
IUPAC name
3-pyrrol-1-ylpropan-1-ol
SMILES
n1(cccc1)CCCO
INCHI
InChI=1S/C7H11NO/c9-7-3-6-8-4-1-2-5-8/h1-2,4-5,9H,3,6-7H2
FORMULA
C7H11NO
Common name
3-pyrrol-1-ylpropan-1-ol
IUPAC name
3-pyrrol-1-ylpropan-1-ol
Molecular weight
130.208
clogP
1.188
clogS
-1.646
Frequency
0.0007
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
24.67
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00927 | Atorvastatin |
|
Anticholesteremic Agents; Hydroxymethylglutaryl-CoA Reductase Inhibitors; Dipeptidyl-Peptidase IV Inhibitors; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | |
| FDBD01640 | Eliglustat |
|
Enzyme Inhibitors; Alimentary Tract and Metabolism; Various Alimentary Tract and Metabolism Products; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | Eliglustat is indicated for the long-term treatment of type 1 Gaucher disease in patients who are CYP2D6 extensive metabolizers (EMs), intermediate metabolizers (IMs), or poor metabolizers (PMs) in treatment-naive and treatment-experienced adult patients. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nvq_ligand_4_6.mol2 | 4nvq | 1 | -6.47 | [NH+]1(CCCC1)CCCO | 9 |
| 3cdb_ligand_4_81.mol2 | 3cdb | 1 | -6.17 | C([C@H](C)O)C[NH+]1CCCC1 | 10 |
| 3bgl_ligand_4_49.mol2 | 3bgl | 1 | -6.10 | [C@@H](O)(CC[NH+]1CCCC1)C | 10 |
| 3cdb_ligand_3_19.mol2 | 3cdb | 1 | -5.78 | C(CO)C[NH+]1CCCC1 | 9 |
| 3bgl_ligand_3_15.mol2 | 3bgl | 1 | -5.70 | C([NH+]1CCCC1)CCO | 9 |
| 5alm_ligand_3_9.mol2 | 5alm | 0.814815 | -7.26 | C([N@@H+]1CC[C@@](C1)(C)O)C1CC1 | 11 |
110 ,
12
