IMPPAT Phytochemical information: 
1-Methylguanine

1-Methylguanine
Summary

SMILES: Cn1c(N)nc2c(c1=O)[nH]cn2
InChI: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)
InChIKey: RFLVMTUMFYRZCB-UHFFFAOYSA-N
DeepSMILES: CncN)nccc6=O))[nH]cn5
Scaffold Graph/Node/Bond level: O=c1[nH]cnc2nc[nH]c12
Scaffold Graph/Node level: OC1NCNC2NCNC12
Scaffold Graph level: CC1CCCC2CCCC12
Functional groups: cn(C)c; cN; cnc; c=O; c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Imidazopyrimidines
ClassyFire Subclass: Purines and purine derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Purine alkaloids|pteridine alkaloids
Synonymous chemical names:
1-methylguanine
External chemical identifiers:
CID:CID_70315; ChEMBL:CHEMBL2396855; ChEBI:CHEBI:21803; ZINC:ZINC000012496101; FDASRS:1ATY0M8242; SureChEMBL:SCHEMBL20866
Chemical structure download


1-Methylguanine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 165.16
Log P RDKit -0.76
Topological polar surface area (Å2) RDKit 89.59
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 5
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.17
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 2
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


1-Methylguanine
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.536478


1-Methylguanine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.94
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


1-Methylguanine
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000786ENSG00000177606JUN3725NPASS