IMPPAT Phytochemical information: 
3-[2-(4-Aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
3-[2-(4-Aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Summary

SMILES: Nc1ccc(cc1)CCN1CN(C2(C1=O)CCN(CC2)CCCC(=O)c1ccc(cc1)F)c1ccccc1
InChI: InChI=1S/C31H35FN4O2/c32-26-12-10-25(11-13-26)29(37)7-4-19-34-21-17-31(18-22-34)30(38)35(20-16-24-8-14-27(33)15-9-24)23-36(31)28-5-2-1-3-6-28/h1-3,5-6,8-15H,4,7,16-23,33H2
InChIKey: OFOJSVPHSJPGKK-UHFFFAOYSA-N
DeepSMILES: Ncccccc6))CCNCNCC5=O))CCNCC6))CCCC=O)cccccc6))F)))))))))))))cccccc6
Scaffold Graph/Node/Bond level: O=C(CCCN1CCC2(CC1)C(=O)N(CCc1ccccc1)CN2c1ccccc1)c1ccccc1
Scaffold Graph/Node level: OC(CCCN1CCC2(CC1)C(O)N(CCC1CCCCC1)CN2C1CCCCC1)C1CCCCC1
Scaffold Graph level: CC(CCCC1CCC2(CC1)C(C)C(CCC1CCCCC1)CC2C1CCCCC1)C1CCCCC1
Functional groups: cN; cN1CC(=O)N(C)C1; CN(C)C; cC(C)=O; cF
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
n-acylphosphatidylethanolamine
External chemical identifiers:
CID:CID_125085; ChEBI:CHEBI:125669; ZINC:ZINC000022048675
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
3-[2-(4-Aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 514.65
Log P RDKit 4.75
Topological polar surface area (Å2) RDKit 69.88
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 31
Number of heavy atoms RDKit 38
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 4
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 20
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.35
Number of rotatable bonds RDKit 8
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 3
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 3
Total number of rings RDKit 5
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 5
3-[2-(4-Aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-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 3
Ghose rule RDKit Failed
Veber rule RDKit Good
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 0.33
3-[2-(4-Aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
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 -5.98
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes
3-[2-(4-Aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000340093NAPEPLD786
ENSP00000301790HRASLS5809
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.