IMPPAT Phytochemical information: 
7-[(3-Chlorobenzyl)oxy]-4-[(Methylamino)methyl]-2h-Chromen-2-One
7-[(3-Chlorobenzyl)oxy]-4-[(Methylamino)methyl]-2h-Chromen-2-One
Summary

SMILES: CNCc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl
InChI: InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
InChIKey: JMGUSOLCNQVZCT-UHFFFAOYSA-N
DeepSMILES: CNCccc=O)occ6cccc6)OCcccccc6)Cl
Scaffold Graph/Node/Bond level: O=c1ccc2ccc(OCc3ccccc3)cc2o1
Scaffold Graph/Node level: OC1CCC2CCC(OCC3CCCCC3)CC2O1
Scaffold Graph level: CC1CCC2CCC(CCC3CCCCC3)CC2C1
Functional groups: CNC; c=O; coc; cOC; cCl
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Coumarins and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Simple coumarins
Synonymous chemical names:
c18
External chemical identifiers:
CID:CID_11616886; ChEMBL:CHEMBL239507; ZINC:ZINC000014970149; SureChEMBL:SCHEMBL4208371; MolPort-009-194-115
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
7-[(3-Chlorobenzyl)oxy]-4-[(Methylamino)methyl]-2h-Chromen-2-One
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 329.78
Log P RDKit 3.74
Topological polar surface area (Å2) RDKit 51.47
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 23
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 1
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 15
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.17
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 3
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 3
7-[(3-Chlorobenzyl)oxy]-4-[(Methylamino)methyl]-2h-Chromen-2-One
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 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.724352
7-[(3-Chlorobenzyl)oxy]-4-[(Methylamino)methyl]-2h-Chromen-2-One
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME 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 -6.24
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
7-[(3-Chlorobenzyl)oxy]-4-[(Methylamino)methyl]-2h-Chromen-2-One
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000367309MAOB989
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.