Details of the Drug

General Information of Drug (ID: DMOUMDV)

Drug Name
Penciclovir
Synonyms penciclovir; 39809-25-1; Denavir; Penciclovirum; Vectavir; Penciclovirum [INN-Latin]; Pencyclovir; BRL-39123; BRL 39123; Penciclovir [USAN:INN:BAN]; Penciceovir; UNII-359HUE8FJC; CCRIS 9213; PE2
Indication
Disease Entry ICD 11 Status REF
Herpes simplex labialis 1F00.01 Approved [1]
Human immunodeficiency virus infection 1C62 Approved [2]
Meniere disease AB31.0 Approved [1]
Recurrent herpes labialis 1F00.01 Approved [3]
Coronavirus Disease 2019 (COVID-19) 1D6Y Investigative [4]
Therapeutic Class
Antiviral Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 253.26
Logarithm of the Partition Coefficient (xlogp) -1.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [5]
Bioavailability
77% of drug becomes completely available to its intended biological destination(s) [6]
Clearance
The drug present in the plasma can be removed from the body at the rate of 8.4 mL/min/kg [7]
Elimination
75% of drug is excreted from urine in the unchanged form [5]
Half-life
The concentration or amount of drug in body reduced by one-half in 2.1 hours [7]
Unbound Fraction
The unbound fraction of drug in plasma is 0.84% [7]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 1.1 L/kg [7]
Water Solubility
The ability of drug to dissolve in water is measured as 170 mg/mL [5]
Chemical Identifiers
Formula
C10H15N5O3
IUPAC Name
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one
Canonical SMILES
C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N
InChI
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
InChIKey
JNTOCHDNEULJHD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135398748
ChEBI ID
CHEBI:7956
CAS Number
39809-25-1
DrugBank ID
DB00299
TTD ID
D07BYK
VARIDT ID
DR01263
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Herpes simplex virus DNA polymerase UL30 (HSV UL30) TTIU7X1 DPOL_HHV11 Inhibitor [8]
Thymidine kinase 1 (TK1) TTP3QRF KITH_HUMAN Inhibitor [9]
COVID-19 RNA-directed RNA polymerase (RdRp) TTV1095 R1AB_SARS2 (4393-5324) Inhibitor [4]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Organic anion transporter 2 (SLC22A7) DT0OC1Q S22A7_HUMAN Substrate [10]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Herpes simplex labialis
ICD Disease Classification 1F00.01
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Thymidine kinase 1 (TK1) DTT TK1 1.14E-03 0.26 0.75
Organic anion transporter 2 (SLC22A7) DTP OAT2 7.54E-01 4.87E-02 1.11E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Penciclovir FDA Label
2 Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
3 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
4 Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro. Cell Res. 2020 Mar;30(3):269-271.
5 BDDCS applied to over 900 drugs
6 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
7 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
8 Antimicrobial strategies: inhibition of viral polymerases by 3'-hydroxyl nucleosides. Drugs. 2009;69(2):151-66.
9 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
10 In vitro studies with two human organic anion transporters: OAT2 and OAT7. Xenobiotica. 2018 Oct;48(10):1037-1049.