IMPPAT Phytochemical information: 
Juliprosinene
Juliprosinene
Summary

SMILES: C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCC[C@@H]3CC[C@@H]([C@@H](N3)C)O)c[n+]3c2C=CC3)CC[C@@H]1O.[Cl-]
InChI: InChI=1S/C39H68N3O2.ClH/c1-31-38(43)26-24-35(40-31)21-16-12-8-4-3-7-11-15-20-34-29-33(30-42-28-18-23-37(34)42)19-14-10-6-5-9-13-17-22-36-25-27-39(44)32(2)41-36;/h18,23,29-32,35-36,38-41,43-44H,3-17,19-22,24-28H2,1-2H3;1H/q+1;/p-1/t31-,32-,35+,36+,38-,39-;/m0./s1
InChIKey: HBBJLBHNNFGJHX-QBUFYUKLSA-M
DeepSMILES: C[C@@H]N[C@H]CCCCCCCCCCcccCCCCCCCCC[C@@H]CC[C@@H][C@@H]N6)C))O))))))))))))))c[n+]c6C=CC5)))))))))))))))))))CC[C@@H]6O.[Cl-]
Scaffold Graph/Node/Bond level: C1=Cc2c(CCCCCCCCCCC3CCCCN3)cc(CCCCCCCCCC3CCCCN3)c[n+]2C1
Scaffold Graph/Node level: C(CCCCCC1CC(CCCCCCCCCC2CCCCN2)CN2CCCC12)CCCCC1CCCCN1
Scaffold Graph level: C(CCCCCC1CC(CCCCCCCCCC2CCCCC2)CC2CCCC12)CCCCC1CCCCC1
Functional groups: CO; CNC; c[n+](c)C; cC=CC; [Cl-]
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivatives
Synonymous chemical names:
juliprosinene
External chemical identifiers:
CID:CID_44575950; ChEMBL:CHEMBL510330
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Juliprosinene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 646.45
Log P RDKit 4.72
Topological polar surface area (Å2) RDKit 68.4
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 39
Number of heavy atoms RDKit 45
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 3
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.15
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 32
Shape complexity RDKit 0.82
Number of rotatable bonds RDKit 21
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Juliprosinene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.115392
Juliprosinene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -2.33
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes