Common name
2-ethynylpyridine
IUPAC name
2-ethynylpyridine
SMILES
C#Cc1ncccc1
Common name
2-ethynylpyridine
IUPAC name
2-ethynylpyridine
SMILES
C#Cc1ncccc1
INCHI
InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H
FORMULA
C7H5N
Common name
2-ethynylpyridine
IUPAC name
2-ethynylpyridine
Molecular weight
103.121
clogP
2.007
clogS
-1.428
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
12.89
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00661 | Tazarotene |
|
Dermatologic Agents; Keratolytic Agents; Teratogens; Prodrugs; Dermatologicals; Antipsoriatics for Topical Use; Antipsoriatics; Drugs for Keratoseborrheic Disorders, Topical Use (Atc Human: Antipsoriatics for Topical Use); Drugs for Keratoseborrheic Disorders (Atc Human: Antipsoriatics); Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; | Used to treat psoriasis, acne and sun damaged skin (photodamage). |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yl3_ligand_1_0.mol2 | 4yl3 | 1 | -5.69 | C(#C)c1ccccn1 | 8 |
| 1rw8_ligand_frag_1.mol2 | 1rw8 | 0.72973 | -6.65 | c1cccc(n1)C | 7 |
| 3hmm_ligand_frag_0.mol2 | 3hmm | 0.72973 | -6.61 | c1(ccccn1)C | 7 |
| 1vjy_ligand_frag_0.mol2 | 1vjy | 0.72973 | -6.60 | Cc1ccccn1 | 7 |
| 3gxl_ligand_frag_0.mol2 | 3gxl | 0.72973 | -6.52 | Cc1ccccn1 | 7 |
| 4hgs_ligand_1_1.mol2 | 4hgs | 0.72973 | -6.51 | c1cc(ncc1)C | 7 |
| 4wnk_ligand_1_2.mol2 | 4wnk | 0.72973 | -6.45 | c1(ccccn1)C | 7 |
| 4hgt_ligand_1_1.mol2 | 4hgt | 0.72973 | -6.43 | Cc1ccccn1 | 7 |
110 ,
12
