Responsive image

Common name

1-methyl-3-phenyl-pyrrole

IUPAC name

1-methyl-3-phenyl-pyrrole

SMILES

n1(ccc(c1)c2ccccc2)C

Common name

1-methyl-3-phenyl-pyrrole

IUPAC name

1-methyl-3-phenyl-pyrrole

SMILES

n1(ccc(c1)c2ccccc2)C

INCHI

InChI=1S/C11H11N/c1-12-8-7-11(9-12)10-5-3-2-4-6-10/h2-9H,1H3

FORMULA

C11H11N

Responsive image

Common name

1-methyl-3-phenyl-pyrrole

IUPAC name

1-methyl-3-phenyl-pyrrole





Molecular weight

168.299

clogP

2.623

clogS

-2.630

Frequency

0.0003





HBond Acceptor

0

HBond Donor

1

Total Polar
Surface Area

4.44

Number of Rings

2

Rotatable Bond

1

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00927 Atorvastatin Responsive image 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;
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
3bgl_ligand_3_19.mol2 3bgl 1 -6.44 C([N@@H+]1C[C@@H](CC1)C1CCCCC1)C 13
3bgl_ligand_2_7.mol2 3bgl 1 -6.21 C[N@@H+]1C[C@@H](CC1)C1CCCCC1 12
2vuk_ligand_1_1.mol2 2vuk 0.956522 -8.20 C1CCC[C@H]2[C@H]3CCCC[C@H]3[N@H+]([C@@H]12)CC 15
1tow_ligand_2_2.mol2 1tow 0.956522 -8.13 CC[N@@H+]1[C@H]2CCCC[C@@H]2[C@@H]2[C@H]1CCCC2 15
1tow_ligand_1_2.mol2 1tow 0.956522 -7.89 [N@H+]1([C@H]2CCCC[C@@H]2[C@@H]2[C@H]1CCCC2)C 14
1tow_ligand_frag_3.mol2 1tow 0.956522 -7.81 [NH2+]1[C@H]2CCCC[C@@H]2[C@@H]2[C@H]1CCCC2 13
4us3_ligand_1_1.mol2 4us3 0.956522 -7.79 [C@@H]1(C[NH2+][C@H]2[C@H]1CCCC2)C 10
2pql_ligand_1_1.mol2 2pql 0.956522 -7.75 C[C@@H]1C[NH2+][C@@H]2[C@H]1CCCC2 10
4us4_ligand_1_1.mol2 4us4 0.956522 -7.73 C[C@H]1C[NH2+][C@H]2[C@@H]1CCCC2 10
4zim_ligand_frag_0.mol2 4zim 0.956522 -7.71 C1CC[C@@H]2[C@H](C1)[C@H]1[C@H](CCCC1)[NH2+]2 13
491 , 50