IMPPAT Phytochemical information: 
Cerebrin
Cerebrin
Summary

SMILES: CCCCCCCCCCCCCCC(C(C(CO)N)O)O.CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O
InChI: InChI=1S/C26H52O3.C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h25,27H,2-24H2,1H3,(H,28,29);16-18,20-22H,2-15,19H2,1H3
InChIKey: IPJLVGCWSJHFKZ-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCCO))N))O))O.CCCCCCCCCCCCCCCCCCCCCCCCCC=O)O))O
Functional groups: CC(=O)O; CO; CN
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic nitrogen compounds
ClassyFire Class: Organonitrogen compounds
ClassyFire Subclass: Amines
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Sphingolipids
NP Classifier Class: Ceramides
Synonymous chemical names:
cerebrin
External chemical identifiers:
CID:CID_248574
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Cerebrin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 730.21
Log P RDKit 11.54
Topological polar surface area (Å2) RDKit 144.24
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 44
Number of heavy atoms RDKit 51
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.09
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 43
Shape complexity RDKit 0.98
Number of rotatable bonds RDKit 40
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
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 0
Cerebrin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
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 0.0344357
Cerebrin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Insoluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -0.70
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 No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes