Common name
2-methylpropane-1,3-diol
IUPAC name
2-methylpropane-1,3-diol
SMILES
C(O)C(CO)C
Common name
2-methylpropane-1,3-diol
IUPAC name
2-methylpropane-1,3-diol
SMILES
C(O)C(CO)C
INCHI
InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3
FORMULA
C4H10O2
Common name
2-methylpropane-1,3-diol
IUPAC name
2-methylpropane-1,3-diol
Molecular weight
90.121
clogP
-0.191
clogS
0.122
Frequency
0.0007
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
40.46
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00186 | Penciclovir |
|
Antiviral Agents; Antiinfectives for Systemic Use; Dermatologicals; Direct Acting Antivirals; Antivirals for Systemic Use; Nucleosides and Nucleotides Excl. Reverse Transcriptase Inhibitors; | Used to treat recurrent cold sores on the lips and face from various herpesvirus invections. |
| FDBD01404 | Temsirolimus |
|
Antineoplastic Agents; Immunosuppressive Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of renal cell carcinoma (RCC). Also investigated for use/treatment in breast cancer, lymphoma (unspecified), rheumatoid arthritis, and multiple myeloma. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bex_ligand_2_0.mol2 | 3bex | 1 | -6.22 | C(C)(C)(CO)CO | 7 |
| 3c2u_ligand_2_24.mol2 | 3c2u | 1 | -5.95 | C(CO)CO | 5 |
| 3c2u_ligand_2_30.mol2 | 3c2u | 1 | -5.76 | C(CO)CO | 5 |
| 2q6b_ligand_2_30.mol2 | 2q6b | 1 | -5.72 | C(CO)CO | 5 |
| 3cdb_ligand_2_45.mol2 | 3cdb | 1 | -5.72 | C(CO)CO | 5 |
| 2q6c_ligand_2_30.mol2 | 2q6c | 1 | -5.71 | C(O)CCO | 5 |
| 3cct_ligand_2_35.mol2 | 3cct | 1 | -5.71 | C(CO)CO | 5 |
| 3cda_ligand_2_47.mol2 | 3cda | 1 | -5.71 | C(CO)CO | 5 |
| 3cd5_ligand_2_26.mol2 | 3cd5 | 1 | -5.70 | C(O)CCO | 5 |
1036 ,
104
