IMPPAT Phytochemical information: 
Dihydromyoporone

Dihydromyoporone
Summary

SMILES: CC(CC(CC(C)C)O)CCC(=O)c1cocc1
InChI: InChI=1S/C15H24O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12,14,16H,4-5,8-9H2,1-3H3
InChIKey: BROZQMCDYUJKFQ-UHFFFAOYSA-N
DeepSMILES: CCCCCCC)C)))O)))CCC=O)ccocc5
Scaffold Graph/Node/Bond level: c1ccoc1
Scaffold Graph/Node level: C1CCOC1
Scaffold Graph level: C1CCCC1
Functional groups: CO; cC(C)=O; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty alcohols
Synonymous chemical names:
dihydromyoporone
External chemical identifiers:
CID:CID_51551; ChEBI:CHEBI:174340
Chemical structure download


Dihydromyoporone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 252.35
Log P RDKit 3.68
Topological polar surface area (Å2) RDKit 50.44
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.13
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.67
Number of rotatable bonds RDKit 8
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 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
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 1


Dihydromyoporone
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 Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.717988


Dihydromyoporone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.25
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 No