Common name
(2S)-1-(2-chloro-5-methyl-phenoxy)propan-2-ol
IUPAC name
(2S)-1-(2-chloro-5-methyl-phenoxy)propan-2-ol
SMILES
C(C(C)O)Oc1c(ccc(c1)C)Cl
Common name
(2S)-1-(2-chloro-5-methyl-phenoxy)propan-2-ol
IUPAC name
(2S)-1-(2-chloro-5-methyl-phenoxy)propan-2-ol
SMILES
C(C(C)O)Oc1c(ccc(c1)C)Cl
INCHI
InChI=1S/C10H13ClO2/c1-7-3-4-9(11)10(5-7)13-6-8(2)12/h3-5,8,12H,6H2,1-2H3/t8-/m0/s1
FORMULA
C10H13ClO2
Common name
(2S)-1-(2-chloro-5-methyl-phenoxy)propan-2-ol
IUPAC name
(2S)-1-(2-chloro-5-methyl-phenoxy)propan-2-ol
Molecular weight
200.662
clogP
2.833
clogS
-2.957
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
29.46
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01525 | Bupranolol |
|
Antihypertensive Agents; Anti-Arrhythmia Agents; Adrenergic beta-Antagonists; Cardiovascular System; Beta Blocking Agents; Beta Blocking Agents, Non-Selective; | Used to manage hypertension and tachycardia. Also used to treat glaucoma. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hnb_ligand_4_0.mol2 | 3hnb | 0.763636 | -5.82 | C[C@H](COc1ccc(Cl)cc1Cl)O | 13 |
| 4i9h_ligand_3_169.mol2 | 4i9h | 0.705882 | -6.53 | C(CO)Oc1ccccc1Cl | 11 |
| 4txe_ligand_4_4.mol2 | 4txe | 0.703704 | -6.56 | c1(cc(c(cc1)C)C)OC[C@H](C)O | 13 |
| 2p4y_ligand_3_28.mol2 | 2p4y | 0.693548 | -7.28 | [C@@H](C)(C(=O)O)Oc1cc(c(cc1)Cl)C | 14 |
| 1uyf_ligand_2_2.mol2 | 1uyf | 0.673077 | -6.79 | O(C)c1c(Cl)c(ccc1)C | 10 |
| 1uyd_ligand_2_2.mol2 | 1uyd | 0.673077 | -6.77 | Cc1c(c(ccc1)OC)Cl | 10 |
| 1uye_ligand_2_2.mol2 | 1uye | 0.673077 | -6.73 | Cc1c(Cl)c(ccc1)OC | 10 |
| 4f6x_ligand_5_51.mol2 | 4f6x | 0.666667 | -7.19 | c1cc(cc(c1)OCCC)C | 11 |
| 4h38_ligand_5_666.mol2 | 4h38 | 0.666667 | -7.17 | O(c1cc(ccc1)C)CCC | 11 |
101 ,
11
