Common name
3-isobutylphenol
IUPAC name
3-isobutylphenol
SMILES
C(C)(C)Cc1cc(ccc1)O
Common name
3-isobutylphenol
IUPAC name
3-isobutylphenol
SMILES
C(C)(C)Cc1cc(ccc1)O
INCHI
InChI=1S/C10H14O/c1-8(2)6-9-4-3-5-10(11)7-9/h3-5,7-8,11H,6H2,1-2H3
FORMULA
C10H14O
Common name
3-isobutylphenol
IUPAC name
3-isobutylphenol
Molecular weight
150.218
clogP
2.654
clogS
-2.426
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 |
|---|---|---|---|---|
| FDBD01384 | Tapentadol |
|
Analgesics; Nervous System; Opioids; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | The immediate-release formulation of tapentadol is indicated for the relief of moderate to severe acute pain. The long-acting formulation serves as a continuous, around-the-clock analgesic that is indicated for the relief of moderate to severe chronic pain or neuropathic pain associated with diabetic peripheral neuropathy. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2zy1_ligand_4_35.mol2 | 2zy1 | 1 | -7.03 | c1(cc(ccc1)CCC)O | 10 |
| 3hyg_ligand_3_1.mol2 | 3hyg | 1 | -6.95 | c1ccc(cc1CCC)O | 10 |
| 2v10_ligand_4_1371.mol2 | 2v10 | 1 | -6.69 | C(c1cc(ccc1)O)CC | 10 |
| 4f6v_ligand_4_59.mol2 | 4f6v | 1 | -6.68 | Oc1cc(CCC)ccc1 | 10 |
| 2zcq_ligand_4_20.mol2 | 2zcq | 1 | -6.58 | C(C)Cc1cc(O)ccc1 | 10 |
| 2v0z_ligand_4_2524.mol2 | 2v0z | 1 | -6.53 | CCCc1cc(O)ccc1 | 10 |
| 4tw6_ligand_4_1753.mol2 | 4tw6 | 1 | -5.82 | Oc1cc(ccc1)CCC | 10 |
| 1bl4_ligand_4_1296.mol2 | 1bl4 | 1 | -5.78 | c1c(cc(cc1)O)CCC | 10 |
| 4drn_ligand_4_263.mol2 | 4drn | 1 | -5.78 | C(CC)c1cc(ccc1)O | 10 |
118 ,
12
