Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0481)
Drug Name
Dibutylphthalate
Synonyms
Butyl phthalate; Celluflex DPB; DBP (ester); DIBUTYLPHTHALATE; Di-n-butyl phthalate; Dibutyl 1,2-benzenedicarboxylate; Dibutyl o-phthalate; Dibutyl-o-phthalate; Ergoplast FDB; Ersoplast FDA; Genoplast B; Hatcol DBP; Hexaplas M/B; Kodaflex DBP; N-Butylphthalate; Palatinol C; Phthalate, di-n-butyl; Phthalic acid dibutyl ester; Polycizer DBP; RC Plasticizer DBP; Staflex DBP; Uniflex DBP; Unimoll DB; Witcizer 300; dibutyl benzene-1,2-dicarboxylate; dibutyl phthalate; n-Butyl phthalate; 84-74-2; Elaol
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 278.34 Topological Polar Surface Area 52.6
Heavy Atom Count 20 Rotatable Bond Count 10
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
3026
PubChem SID
72357 ; 3136603 ; 5385820 ; 7847024 ; 8151925 ; 10536891 ; 11341899 ; 11362082 ; 11364941 ; 11367503 ; 11370065 ; 11372146 ; 11374406 ; 11378236 ; 11487484 ; 11490690 ; 11492529 ; 11495789 ; 12080064 ; 14893324 ; 17389633 ; 24849229 ; 24862745 ; 24872099 ; 24874456 ; 24887522 ; 24893673 ; 26613415 ; 26747249 ; 26752793 ; 35229211 ; 47216915 ; 48035283 ; 48414973 ; 48416908 ; 48421443 ; 48421894 ; 48423261 ; 48425090 ; 48425833 ; 48425834 ; 49855949 ; 50105444 ; 50105445 ; 50105446 ; 50549122 ; 51073991 ; 53787930 ; 56311154 ; 56311155
ChEBI ID
CHEBI:34687
CAS Number
84-74-2
TTD Drug ID
D07FLG
Formula
C16H22O4
Canonical SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
InChI
1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKey
DOIRQSBPFJWKBE-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
MiBP DM005869
92272
Unclear 1 [3]
Mono-(3-hydroxy-butyl) phthalate DM005867 N. A. Unclear 1 [4]
Mono-(4-hydroxy butyl) phthalate DM005868 N. A. Unclear 1 [4]
Monobutyl phthalate DM005866
8575
Unclear 1 [5]
Phthalic Acid DM004587
1017
Unclear 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006284 Dibutylphthalate Monobutyl phthalate Unclear Unclear [5]
MR006285 Dibutylphthalate Phthalic acid Unclear Unclear [4]
MR006286 Dibutylphthalate Mono-(3-hydroxy-butyl) phthalate Unclear Unclear [4]
MR006287 Dibutylphthalate Mono-(4-hydroxy butyl) phthalate Unclear Unclear [4]
MR006288 Dibutylphthalate MiBP Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1B1 (CYP1B1) DME0023 Homo sapiens
CP1B1_HUMAN
1.14.14.1
[2]
References
1 The IUPHAR/BPS Guide to PHARMACOLOGY in 2020: extending immunopharmacology content and introducing the IUPHAR/MMV Guide to MALARIA PHARMACOLOGY. Nucleic Acids Res. 2020 Jan 8;48(D1):D1006-D1021. (Ligand id: 6295).
2 Inhibition of human cytochrome p450 1b1 further clarifies its role in the activation of dibenzo[a,l]pyrene in cells in culture. J Biochem Mol Toxicol. 2007;21(3):101-9.
3 Urine phthalate metabolites are associated with urothelial cancer in chronic kidney disease patients
4 PubChem:Dibutylphthalate
5 Urinary metabolites of dibutyl phthalate and benzophenone-3 are potential chemical risk factors of chronic kidney function markers among healthy women

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