Common name
(2S)-1-(1-naphthyloxy)propan-2-ol
IUPAC name
(2S)-1-(1-naphthyloxy)propan-2-ol
SMILES
C(Oc1c2c(ccc1)cccc2)C(C)O
Common name
(2S)-1-(1-naphthyloxy)propan-2-ol
IUPAC name
(2S)-1-(1-naphthyloxy)propan-2-ol
SMILES
C(Oc1c2c(ccc1)cccc2)C(C)O
INCHI
InChI=1S/C13H14O2/c1-10(14)9-15-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10,14H,9H2,1H3/t10-/m0/s1
FORMULA
C13H14O2
Common name
(2S)-1-(1-naphthyloxy)propan-2-ol
IUPAC name
(2S)-1-(1-naphthyloxy)propan-2-ol
Molecular weight
202.249
clogP
2.869
clogS
-3.025
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
29.46
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00438 | Propranolol |
|
Antihypertensive Agents; Anti-Arrhythmia Agents; Vasodilator Agents; Adrenergic beta-Antagonists; Cardiovascular System; Beta Blocking Agents; Beta Blocking Agents and Thiazides; Beta Blocking Agents, Non-Selective; Beta Blocking Agents, Non-Selective, and Thiazides; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the prophylaxis of migraine. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b68_ligand_2_5.mol2 | 3b68 | 0.967742 | -7.32 | c1ccc(cc1)OC[C@@H](O)C | 11 |
| 1h08_ligand_4_1.mol2 | 1h08 | 0.967742 | -6.41 | C[C@@H](O)COc1ccccc1 | 11 |
| 4q18_ligand_3_0.mol2 | 4q18 | 0.967742 | -6.39 | O(c1ccccc1)CC(C)(O)C | 12 |
| 1h07_ligand_4_195.mol2 | 1h07 | 0.967742 | -6.34 | [C@H](O)(C)COc1ccccc1 | 11 |
| 3eid_ligand_4_93.mol2 | 3eid | 0.967742 | -6.28 | C[C@H](O)COc1ccccc1 | 11 |
| 1h00_ligand_4_71.mol2 | 1h00 | 0.967742 | -6.21 | [C@@H](O)(COc1ccccc1)C | 11 |
| 2iw6_ligand_4_205.mol2 | 2iw6 | 0.967742 | -6.16 | [C@@H](O)(C)COc1ccccc1 | 11 |
| 1v1k_ligand_4_205.mol2 | 1v1k | 0.967742 | -5.98 | C[C@@H](O)COc1ccccc1 | 11 |
108 ,
11
