Common name
(2S)-1-phenylpropan-2-ol
IUPAC name
(2S)-1-phenylpropan-2-ol
SMILES
C(O)(Cc1ccccc1)C
Common name
(2S)-1-phenylpropan-2-ol
IUPAC name
(2S)-1-phenylpropan-2-ol
SMILES
C(O)(Cc1ccccc1)C
INCHI
InChI=1S/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1
FORMULA
C9H12O
Common name
(2S)-1-phenylpropan-2-ol
IUPAC name
(2S)-1-phenylpropan-2-ol
Molecular weight
136.191
clogP
2.181
clogS
-1.875
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01565 | Bedaquiline |
|
Antitubercular Agents; Antimycobacterials; Antiinfectives for Systemic Use; CYP3A4 Inhibitors; | Bedaquiline is indicated as part of combination therapy in adults ( |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cej_ligand_2_4.mol2 | 2cej | 1 | -6.95 | C(c1ccccc1)[C@@H](C)O | 10 |
| 2uxz_ligand_2_2.mol2 | 2uxz | 1 | -6.94 | c1(ccccc1)C[C@@H](C)O | 10 |
| 2wkz_ligand_2_15.mol2 | 2wkz | 1 | -6.83 | c1(ccccc1)C[C@@H](C)O | 10 |
| 2uy0_ligand_2_61.mol2 | 2uy0 | 1 | -6.80 | C(c1ccccc1)[C@@H](C)O | 10 |
| 2bqv_ligand_2_4.mol2 | 2bqv | 1 | -6.78 | c1(ccccc1)C[C@@H](C)O | 10 |
| 2wl0_ligand_2_15.mol2 | 2wl0 | 1 | -6.75 | c1(ccccc1)C[C@@H](C)O | 10 |
| 2xye_ligand_2_65.mol2 | 2xye | 1 | -6.73 | C(c1ccccc1)[C@@H](C)O | 10 |
| 1njs_ligand_3_100.mol2 | 1njs | 0.931034 | -7.17 | c1ccc(cc1)[C@H](C(O)O)CC | 12 |
| 2uxz_ligand_3_1.mol2 | 2uxz | 0.9 | -7.06 | CC[C@@H](O)Cc1ccccc1 | 11 |
| 2wkz_ligand_3_77.mol2 | 2wkz | 0.9 | -6.93 | c1(ccccc1)C[C@@H](CC)O | 11 |
336 ,
34
