IMPPAT Phytochemical information: 
1,9,13-Trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one

1,9,13-Trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
Summary

SMILES: CCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(CCCN1C)C
InChI: InChI=1S/C29H60N4O/c1-5-6-7-8-9-10-11-12-13-14-15-20-28-27-29(34)30-21-18-24-31(2)22-16-17-23-32(3)25-19-26-33(28)4/h28H,5-27H2,1-4H3,(H,30,34)
InChIKey: BQJBXNLTMGZMKS-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCC=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 c
External chemical identifiers:
CID:CID_10412907; SureChEMBL:SCHEMBL6311048
Chemical structure download


1,9,13-Trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 480.83
Log P RDKit 5.93
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 29
Number of heavy atoms RDKit 34
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 0.03
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 28
Shape complexity RDKit 0.97
Number of rotatable bonds RDKit 11
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


1,9,13-Trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 4
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.35


1,9,13-Trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly 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 -3.89
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 Yes
P-glycoprotein substrate SwissADME No