IMPPAT Phytochemical information: 
Budmunchiamine B

Budmunchiamine B
Summary

SMILES: CCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(CCCN1C)C
InChI: InChI=1S/C25H52N4O/c1-5-6-7-8-9-10-11-16-24-23-25(30)26-17-14-20-27(2)18-12-13-19-28(3)21-15-22-29(24)4/h24H,5-23H2,1-4H3,(H,26,30)
InChIKey: OAURMGVSLFVKFS-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCC=O)NCCCNC)CCCCNCCCN%17C)))))C
Scaffold Graph/Node/Bond level: O=C1CCNCCCNCCCCNCCCN1
Scaffold Graph/Node level: OC1CCNCCCNCCCCNCCCN1
Scaffold Graph level: CC1CCCCCCCCCCCCCCCC1
Functional groups: CNC(=O)C; CN(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Macrolactams
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Ornithine alkaloids
NP Classifier Class: Polyamines
Synonymous chemical names:
budmunchiamine b
External chemical identifiers:
CID:CID_10455058; SureChEMBL:SCHEMBL6316672
Chemical structure download


Budmunchiamine B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 424.72
Log P RDKit 4.37
Topological polar surface area (Å2) RDKit 38.82
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 25
Number of heavy atoms RDKit 30
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 4
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.04
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.96
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


Budmunchiamine B
Drug-likeness properties
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 Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.587304


Budmunchiamine B
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.09
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 Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No