IMPPAT Phytochemical information: 
1-N-methylalbonoursin
1-N-methylalbonoursin
Summary

SMILES: CC(/C=c/1\c(=O)[nH]/c(=C\c2ccccc2)/c(=O)n1C)C
InChI: InChI=1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19)/b13-10-,14-9+
InChIKey: CTZGZVHXTTYHAK-QWWBJACISA-N
DeepSMILES: CC/C=c\c=O)[nH]/c=C\cccccc6)))))))/c=O)n\6C))))))))C
Scaffold Graph/Node/Bond level: C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O
Scaffold Graph/Node level: CC1NC(O)C(CC2CCCCC2)NC1O
Scaffold Graph level: CC1CC(C)C(CC2CCCCC2)CC1C
Functional groups: c=O; cn(C)c; c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Diazines
ClassyFire Subclass: Pyrazines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Peptide alkaloids
NP Classifier Class: Simple diketopiperazine alkaloids
Synonymous chemical names:
1-n-methylalbonoursin
External chemical identifiers:
CID:CID_13858913; ChEMBL:CHEMBL512794; ZINC:ZINC000013888110
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1-N-methylalbonoursin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 270.33
Log P RDKit 0.34
Topological polar surface area (Å2) RDKit 54.86
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 2
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 12
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.25
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
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-N-methylalbonoursin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.86
1-N-methylalbonoursin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.97
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes