IUPAC name
7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILES
CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CCC(O)CC(O)CC([O-])=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
Compound class
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;
Therapeutic area
Common name
Atorvastatin
IUPAC name
7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILES
CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CCC(O)CC(O)CC([O-])=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
INCHI
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1
FORMULA
C33H34FN2O5
Common name
Atorvastatin
IUPAC name
7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate
Molecular weight
557.632
clogP
6.356
clogS
-7.636
HBond Acceptor
5
HBond Donor
3
Total Polar Surface Area
114.62
Number of Rings
4
Rotatable Bond
12
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00149 | 3-hydroxypropanoic acid |
|
C(O)CC(=O)O | 0.0038 |
| FDBF00378 | fluorobenzene |
|
Fc1ccccc1 | 0.0237 |
| FDBF00847 | 1-ethylpyrrolidine |
|
CCN1CCCC1 | 0.0027 |
| FDBF02408 | 1-methyl-3-phenyl-pyrrole |
|
n1(ccc(c1)c2ccccc2)C | 0.0003 |
| FDBF02415 | 1-methyl-4-phenyl-pyrrole-3-carboxamide |
|
n1(cc(c(c1)c2ccccc2)C(=O)N)C | 0.0003 |
| FDBF02418 | 1-ethyl-N-phenyl-pyrrole-3-carboxamide |
|
c1(ccccc1)NC(=O)c2cn(cc2)CC | 0.0003 |
