IMPPAT Phytochemical information: 
Sebacic acid
Sebacic acid
Summary

SMILES: OC(=O)CCCCCCCCC(=O)O
InChI: InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
DeepSMILES: OC=O)CCCCCCCCC=O)O
Functional groups: CC(=O)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty acids and conjugates
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty Acids and Conjugates
NP Classifier Class: Dicarboxylic acids
Synonymous chemical names:
Sebacic acid, 1,10-decanedioic acid, 1,10-decanedioic
External chemical identifiers:
CID:CID_5192; ChEMBL:CHEMBL1232164; ChEBI:CHEBI:41865; ZINC:ZINC000001531045; FDASRS:97AN39ICTC; SureChEMBL:SCHEMBL3977; MolPort-001-783-819
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Sebacic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 202.25
Log P RDKit 2.28
Topological polar surface area (Å2) RDKit 74.6
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
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 2
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.8
Number of rotatable bonds RDKit 9
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
Sebacic acid
Drug-likeness
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 0.562298
Sebacic acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.04
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 No
Sebacic acid
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001075ENSG00000061273HDAC751564ChEMBL
TAR_EXP_000005ENSG00000108840HDAC510014ChEMBL
TAR_EXP_000004ENSG00000094631HDAC610013ChEMBL
TAR_EXP_001928ENSG00000068024HDAC49759ChEMBL
TAR_EXP_001926ENSG00000048052HDAC99734ChEMBL
TAR_EXP_001831ENSG00000171720HDAC38841ChEMBL
TAR_EXP_001761ENSG00000100429HDAC1083933ChEMBL, NPASS
TAR_EXP_001726ENSG00000163517HDAC1179885ChEMBL
TAR_EXP_001222ENSG00000147099HDAC855869ChEMBL
TAR_EXP_000684ENSG00000116478HDAC13065ChEMBL, NPASS
TAR_EXP_000685ENSG00000196591HDAC23066ChEMBL