Responsive image

Common name

[(2R,4S)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol

IUPAC name

[(2R,4S)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol

SMILES

OCC1OC(OC1)Cn2ccnc2

Common name

[(2R,4S)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol

IUPAC name

[(2R,4S)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol

SMILES

OCC1OC(OC1)Cn2ccnc2

INCHI

InChI=1S/C8H12N2O3/c11-4-7-5-12-8(13-7)3-10-2-1-9-6-10/h1-2,6-8,11H,3-5H2/t7-,8+/m0/s1

FORMULA

C8H12N2O3

Responsive image

Common name

[(2R,4S)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol

IUPAC name

[(2R,4S)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol





Molecular weight

185.200

clogP

-1.184

clogS

-0.045

Frequency

0.0003





HBond Acceptor

3

HBond Donor

2

Total Polar
Surface Area

58.36

Number of Rings

2

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00880 Ketoconazole Responsive image Antifungal Agents; 14-alpha Demethylase Inhibitors; Genito Urinary System and Sex Hormones; Antiinfectives for Systemic Use; Dermatologicals; Gynecological Antiinfectives and Antiseptics; Imidazole and Triazole Derivatives; Antifungals for Topical Use; Antifungals for Dermatological Use; Antimycotics for Systemic Use; Imidazole Derivatives; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; For the treatment of the following systemic fungal infections: candidiasis, chronic mucocutaneous candidiasis, oral thrush, candiduria, blastomycosis, coccidioidomycosis, histoplasmosis, chromomycosis, and paracoccidioidomycosis.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4n1z_ligand_1_7.mol2 4n1z 0.525424 -5.57 c1c[nH]c[n+]1CCO 8
4ga3_ligand_1_3.mol2 4ga3 0.525424 -5.52 C(O)C[n+]1cc[nH]c1 8
5afx_ligand_1_8.mol2 5afx 0.525424 -5.48 [nH]1cc[n+](c1)CCO 8
1gym_ligand.mol2 1gym 0.5 -6.77 [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)[NH3+])O)O)O)O)O 24
1fkw_ligand.mol2 1fkw 0.462963 -7.49 n1cnc2c(c1)ncn2[C@H]1[C@H](O)[C@H](O)[C@H](O1)CO 19
1fhd_ligand.mol2 1fhd 0.449612 -7.97 [C@@H]1([C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H](c2n(C1)ccn2)O)O 22
1ong_ligand_frag_1.mol2 1ong 0.444444 -5.55 c1[nH]c2[n+](c1)CCOC2 9
102 , 11