Responsive image

Common name

isopropyl 2-hydroxy-2-methyl-propanoate

IUPAC name

isopropyl 2-hydroxy-2-methyl-propanoate

SMILES

C(C)(C)(C(=O)OC(C)C)O

Common name

isopropyl 2-hydroxy-2-methyl-propanoate

IUPAC name

isopropyl 2-hydroxy-2-methyl-propanoate

SMILES

C(C)(C)(C(=O)OC(C)C)O

INCHI

InChI=1S/C7H14O3/c1-5(2)10-6(8)7(3,4)9/h5,9H,1-4H3

FORMULA

C7H14O3

Responsive image

Common name

isopropyl 2-hydroxy-2-methyl-propanoate

IUPAC name

isopropyl 2-hydroxy-2-methyl-propanoate





Molecular weight

146.184

clogP

0.486

clogS

-0.618

Frequency

0.0003





HBond Acceptor

3

HBond Donor

1

Total Polar
Surface Area

46.53

Number of Rings

0

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00891 Fenofibrate Responsive image Anticholesteremic Agents; Hypolipidemic Agents; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Fibrates; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; For use as adjunctive therapy to diet to reduce elevated LDL-C, Total-C,Triglycerides and Apo B, and to increase HDL-C in adult patients with primary hypercholesterolemia or mixed dyslipidemia (Fredrickson Types IIa and IIb).
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
1g37_ligand_3_50.mol2 1g37 1 -5.51 C[C@@H](C(=O)OCC)O 8
3e3c_ligand_3_36.mol2 3e3c 0.818182 -6.10 C[C@@H](O)COC(=O)C 8
4xpj_ligand_3_404.mol2 4xpj 0.818182 -5.35 [C@H](O)(C)COC(=O)C 8
1p6d_ligand_4_1325.mol2 1p6d 0.8 -6.51 C(OC(=O)CC)(C)C 8
1p6e_ligand_4_671.mol2 1p6e 0.8 -6.42 CC(C)OC(=O)CC 8
1p6d_ligand_3_395.mol2 1p6d 0.8 -6.18 C(OC(=O)CC)C 7
1p6e_ligand_3_244.mol2 1p6e 0.8 -6.12 CCOC(=O)CC 7
1p6d_ligand_3_350.mol2 1p6d 0.8 -6.09 C(OC(=O)CC)C 7
4tnw_ligand_3_158.mol2 4tnw 0.8 -5.99 CCC(=O)OCC 7
1p6e_ligand_3_208.mol2 1p6e 0.8 -5.97 CCOC(=O)CC 7
133 , 14