IMPPAT Phytochemical information: 
Methyl 3-[2-[(2-decylcyclopropyl)methyl]cyclopropyl]propanoate
Methyl 3-[2-[(2-decylcyclopropyl)methyl]cyclopropyl]propanoate
Summary

SMILES: CCCCCCCCCCC1CC1CC1CC1CCC(=O)OC
InChI: InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-17-14-19(17)16-20-15-18(20)12-13-21(22)23-2/h17-20H,3-16H2,1-2H3
InChIKey: UUEGGKLQKBHHGR-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCC3CCCC3CCC=O)OC
Scaffold Graph/Node/Bond level: C1CC1CC1CC1
Scaffold Graph/Node level: C1CC1CC1CC1
Scaffold Graph level: C1CC1CC1CC1
Functional groups: COC(C)=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: Carbocyclic fatty acids
Synonymous chemical names:
cyclopropanepropionic acid,2-[(2-decylcyclopropyl) methyl ester
External chemical identifiers:
CID:CID_590781
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Methyl 3-[2-[(2-decylcyclopropyl)methyl]cyclopropyl]propanoate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 322.53
Log P RDKit 6.13
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 21
Number of heavy atoms RDKit 23
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.19
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 20
Shape complexity RDKit 0.95
Number of rotatable bonds RDKit 15
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Methyl 3-[2-[(2-decylcyclopropyl)methyl]cyclopropyl]propanoate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
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 0.283771
Methyl 3-[2-[(2-decylcyclopropyl)methyl]cyclopropyl]propanoate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -2.57
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No