Details of the Drug

General Information of Drug (ID: DMKMCE1)

Drug Name
biotin
Synonyms Biodermatin; Bioepiderm; Bios II; Biotin Forte; Factor S; Lutavit H2; Meribin; Rovimix H2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Affected Organisms
Humans and other mammals
ATC Code
A11HA05: biotin
A11HA: Other plain vitamin preparations
A11H: OTHER PLAIN VITAMIN PREPARATIONS
A11: VITAMINS
A: ALIMENTARY TRACT AND METABOLISM
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 244.31
Logarithm of the Partition Coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
ADMET Property
Absorption
The drug is systemically absorbed []
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [2]
Bioavailability
99% of drug becomes completely available to its intended biological destination(s) [3]
Elimination
43% of drug is excreted from urine in the unchanged form [2]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.01168 micromolar/kg/day [4]
Water Solubility
The ability of drug to dissolve in water is measured as 0.22 mg/mL [2]
Chemical Identifiers
Formula
C10H16N2O3S
IUPAC Name
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Canonical SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKey
YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Cross-matching ID
PubChem CID
171548
ChEBI ID
CHEMBL857
CAS Number
58-85-5
UNII
6SO6U10H04
DrugBank ID
DB00121
TTD ID
D0P8TJ
VARIDT ID
DR00257
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Monocarboxylate transporter 1 (SLC16A1) DT342ZG MOT1_HUMAN Substrate [5]
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [6]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Nucleoprotein TPR (TPR) OTUBBA4W TPR_HUMAN Gene/Protein Processing [7]
Peroxisome proliferator-activated receptor gamma coactivator 1-alpha (PPARGC1A) OTHCDQ22 PRGC1_HUMAN Gene/Protein Processing [8]
Probable E3 ubiquitin-protein ligase HERC4 (HERC4) OTU4DSDE HERC4_HUMAN Gene/Protein Processing [7]
Protein HIRA (HIRA) OTON40EJ HIRA_HUMAN Gene/Protein Processing [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4787).
2 BDDCS applied to over 900 drugs
3 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
4 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
5 Biotin. Biofactors. 2009 Jan-Feb;35(1):36-46.
6 Functional characterization of sodium-dependent multivitamin transporter in MDCK-MDR1 cells and its utilization as a target for drug delivery. Mol Pharm. 2006 May-Jun;3(3):329-39.
7 Clusters of biotin-responsive genes in human peripheral blood mononuclear cells. J Nutr Biochem. 2004 Jul;15(7):433-9.
8 A cardiac-specific robotized cellular assay identified families of human ligands as inducers of PGC-1 expression and mitochondrial biogenesis. PLoS One. 2012;7(10):e46753. doi: 10.1371/journal.pone.0046753. Epub 2012 Oct 3.