IMPPAT Phytochemical information: 
Murrayazolinol
Murrayazolinol
Summary

SMILES: Cc1cc2c3ccccc3n3c2c2c1OC1(C)CC2C(C3(C)C)CC1O
InChI: InChI=1S/C23H25NO2/c1-12-9-14-13-7-5-6-8-17(13)24-20(14)19-15-11-23(4,26-21(12)19)18(25)10-16(15)22(24,2)3/h5-9,15-16,18,25H,10-11H2,1-4H3
InChIKey: SIYXICWJEWHFMI-UHFFFAOYSA-N
DeepSMILES: Cccccccccc6nc9cc%13OCC)CC6CC%10C)C))CC6O
Scaffold Graph/Node/Bond level: c1ccc2c(c1)c1ccc3c4c1n2CC1CCC(CC41)O3
Scaffold Graph/Node level: C1CCC2C(C1)C1CCC3OC4CCC5CN2C1C3C5C4
Scaffold Graph level: C1CCC2C(C1)C1CCC3CC4CCC5CC2C1C3C5C4
Functional groups: CO; cn(c)C; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Quinolines and derivatives
ClassyFire Subclass: Benzoquinolines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Carbazole alkaloids
Synonymous chemical names:
murrayazolinol, Murrayazolinol
External chemical identifiers:
CID:CID_180314
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Murrayazolinol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 347.46
Log P RDKit 4.86
Topological polar surface area (Å2) RDKit 34.39
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 23
Number of heavy atoms RDKit 26
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.17
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 12
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.48
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Murrayazolinol
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.630227
Murrayazolinol
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 -5.45
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 Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes