Common name
2-phenylpropan-2-ol
IUPAC name
2-phenylpropan-2-ol
SMILES
c1c(cccc1)C(O)(C)C
Common name
2-phenylpropan-2-ol
IUPAC name
2-phenylpropan-2-ol
SMILES
c1c(cccc1)C(O)(C)C
INCHI
InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
FORMULA
C9H12O
Common name
2-phenylpropan-2-ol
IUPAC name
2-phenylpropan-2-ol
Molecular weight
136.191
clogP
2.026
clogS
-1.857
Frequency
0.0007
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00344 | Montelukast |
|
Anti-Asthmatic Agents; Anti-Arrhythmia Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Leukotriene Receptor Antagonists; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of asthma. |
| FDBD03067 | mefentrifluconazole |
|
Fungicide | Fungicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3chs_ligand_2_27.mol2 | 3chs | 1 | -7.46 | c1(ccccc1)[C@H](O)C | 9 |
| 2bys_ligand_2_14.mol2 | 2bys | 1 | -7.28 | C[C@@H](O)c1ccccc1 | 9 |
| 2y56_ligand_2_5.mol2 | 2y56 | 1 | -6.93 | C[C@H](O)c1ccccc1 | 9 |
| 4ly9_ligand_frag_4.mol2 | 4ly9 | 1 | -6.85 | c1ccc(cc1)[C@H](O)C | 9 |
| 4op2_ligand_frag_3.mol2 | 4op2 | 1 | -6.85 | c1ccc(cc1)[C@@H](O)C | 9 |
| 4mm8_ligand_3_16.mol2 | 4mm8 | 1 | -6.75 | c1(ccccc1)[C@@H](C)O | 9 |
| 4ohk_ligand_1_3.mol2 | 4ohk | 1 | -6.75 | C[C@@H](O)c1ccccc1 | 9 |
203 ,
21
