IMPPAT Phytochemical information: 
Lasioerin
Lasioerin
Summary

SMILES: O=c1ccc2c(o1)cc1c(c2)c2c(o1)cc1c(c2)ccc(=O)o1
InChI: InChI=1S/C18H8O5/c19-17-3-1-9-5-11-12-6-10-2-4-18(20)23-14(10)8-16(12)21-15(11)7-13(9)22-17/h1-8H
InChIKey: AWAIQKLPNLKRRV-UHFFFAOYSA-N
DeepSMILES: O=ccccco6)cccc6)cco5)cccc6)ccc=O)o6
Scaffold Graph/Node/Bond level: O=c1ccc2cc3c(cc2o1)oc1cc2oc(=O)ccc2cc13
Scaffold Graph/Node level: OC1CCC2CC3C(CC2O1)OC1CC2OC(O)CCC2CC13
Scaffold Graph level: CC1CCC2CC3C(CC2C1)CC1CC2CC(C)CCC2CC13
Functional groups: c=O; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Coumarins and derivatives
ClassyFire Subclass: Furanocoumarins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Furocoumarins|Simple coumarins
Synonymous chemical names:
lasioerin, Lasioerin
External chemical identifiers:
CID:CID_85976174; ZINC:ZINC000015222045
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Lasioerin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 304.26
Log P RDKit 3.8
Topological polar surface area (Å2) RDKit 73.56
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 23
Number of heteroatoms RDKit 5
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 18
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 3
Number of aromatic rings RDKit 5
Total number of rings RDKit 5
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 5
Lasioerin
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 0.406779
Lasioerin
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 -5.57
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No