IMPPAT Phytochemical information: 
Morpholine

Morpholine
Summary

SMILES: C1CNCCO1
InChI: InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
InChIKey: YNAVUWVOSKDBBP-UHFFFAOYSA-N
DeepSMILES: CCNCCO6
Scaffold Graph/Node/Bond level: C1COCCN1
Scaffold Graph/Node level: C1COCCN1
Scaffold Graph level: C1CCCCC1
Functional groups: CNC; COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Oxazinanes
ClassyFire Subclass: Morpholines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids
Synonymous chemical names:
morpholine
External chemical identifiers:
CID:8083; ChEMBL:CHEMBL276518; ChEBI:34856; ZINC:ZINC000001699948; FDASRS:8B2ZCK305O; SureChEMBL:SCHEMBL986; MolPort-000-871-528
Chemical structure download


Morpholine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit


Morpholine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
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 Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.43


Morpholine
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -7.44
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


Morpholine
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000020945SNAI2863
ENSP00000227163SPI1825
ENSP00000245960CDC25B712
ENSP00000263923KDR828
ENSP00000282397FLT1786
ENSP00000303706CDC25A712
ENSP00000318318MPI830
ENSP00000325312METAP2837
ENSP00000359233ABCD3800
ENSP00000372170MSX1856
ENSP00000375921PAX3889
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.