Common name
3-methylbutanenitrile
IUPAC name
3-methylbutanenitrile
SMILES
C(C#N)C(C)C
Common name
3-methylbutanenitrile
IUPAC name
3-methylbutanenitrile
SMILES
C(C#N)C(C)C
INCHI
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
FORMULA
C5H9N
Common name
3-methylbutanenitrile
IUPAC name
3-methylbutanenitrile
Molecular weight
83.132
clogP
0.809
clogS
-1.081
Frequency
0.0007
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
23.79
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00526 | Verapamil |
|
Anti-Arrhythmia Agents; Vasodilator Agents; Calcium Channel Blockers; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors and Calcium Channel Blockers; Selective Calcium Channel Blockers With Direct Cardiac Effects; Phenylalkylamine Derivatives; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; 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; BSEP/ABCB11 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of hypertension, angina, and cluster headache prophylaxis. |
| FDBD01588 | Isoaminile |
|
Cough and Cold Preparations; Respiratory System; |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 7prc_ligand_1_3.mol2 | 7prc | 1 | -5.74 | [C@H](C#N)(C)CC | 6 |
| 6prc_ligand_1_3.mol2 | 6prc | 1 | -5.69 | C(C)[C@H](C#N)C | 6 |
| 5c6o_ligand_2_33.mol2 | 5c6o | 1 | -5.66 | [C@H](C#N)(C)C(C)C | 7 |
| 4kp6_ligand_1_3.mol2 | 4kp6 | 1 | -5.44 | C(C#N)CC | 5 |
| 4kp6_ligand_1_4.mol2 | 4kp6 | 1 | -5.42 | C(C#N)CC | 5 |
| 5c6o_ligand_1_3.mol2 | 5c6o | 1 | -5.39 | C(C#N)C(C)C | 6 |
| 5c6p_ligand_2_33.mol2 | 5c6p | 1 | -5.38 | [C@@H](C#N)(C(C)C)C | 7 |
| 2nqg_ligand_2_59.mol2 | 2nqg | 1 | -5.35 | CCCC#N | 5 |
| 5c6o_ligand_2_42.mol2 | 5c6o | 1 | -5.26 | C(C#N)CC | 5 |
2524 ,
253
