IMPPAT Phytochemical information: 
Alflabene
Alflabene
Summary

SMILES: COc1cc(OC)c(cc1/C=C/[C@H]1CCC=C[C@@H]1c1cc(OC)c(cc1OC)OC)OC
InChI: InChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-18(21)12-11-17-9-7-8-10-19(17)20-14-24(30-4)26(32-6)16-22(20)28-2/h8,10-17,19H,7,9H2,1-6H3/b12-11+/t17-,19+/m1/s1
InChIKey: IPDBDETUKDCSOI-CYYVBXFOSA-N
DeepSMILES: COcccOC))ccc6/C=C/[C@H]CCC=C[C@@H]6cccOC))ccc6OC))))OC))))))))))))))))OC
Scaffold Graph/Node/Bond level: C1=CC(c2ccccc2)C(C=Cc2ccccc2)CC1
Scaffold Graph/Node level: C1CCC(CCC2CCCCC2C2CCCCC2)CC1
Scaffold Graph level: C1CCC(CCC2CCCCC2C2CCCCC2)CC1
Functional groups: cOC; c/C=C/C; CC=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenol ethers
ClassyFire Subclass: Anisoles
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Arylnaphthalene and aryltetralin lignans
Synonymous chemical names:
alflabene
External chemical identifiers:
CID:CID_21159134
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Alflabene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 440.54
Log P RDKit 5.5
Topological polar surface area (Å2) RDKit 55.38
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 26
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.08
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 16
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.38
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 3
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 3
Alflabene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.48
Alflabene
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 -5.02
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No