IMPPAT Phytochemical information: 
Euglobal G4

Euglobal G4
Summary

SMILES: O=Cc1c(O)c2CC[C@]3(Oc2c(c1O)C(=O)CC(C)C)CC[C@H]1C[C@@H]3C1(C)C
InChI: InChI=1S/C23H30O5/c1-12(2)9-16(25)18-20(27)15(11-24)19(26)14-6-8-23(28-21(14)18)7-5-13-10-17(23)22(13,3)4/h11-13,17,26-27H,5-10H2,1-4H3/t13-,17+,23+/m0/s1
InChIKey: KGRQMZNGTGLLGV-OLJPZDALSA-N
DeepSMILES: O=CccO)cCC[C@]Oc6cc%10O))C=O)CCC)C)))))))CC[C@H]C[C@@H]6C4C)C
Scaffold Graph/Node/Bond level: c1ccc2c(c1)CCC1(CCC3CC1C3)O2
Scaffold Graph/Node level: C1CCC2OC3(CCC4CC3C4)CCC2C1
Scaffold Graph level: C1CCC2CC3(CCC4CC3C4)CCC2C1
Functional groups: cC=O; cO; cOC; cC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Butyrophenones
NP Classifier Biosynthetic pathway: Polyketides|Terpenoids
NP Classifier Superclass: Phloroglucinols
NP Classifier Class: Phloroglucinol-terpene hybrids
Synonymous chemical names:
euglobal g4
External chemical identifiers:
CID:CID_11058141; ChEMBL:CHEMBL1800848; ZINC:ZINC000015209947
Chemical structure download


Euglobal G4
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 386.49
Log P RDKit 4.66
Topological polar surface area (Å2) RDKit 83.83
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 23
Number of heavy atoms RDKit 28
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.13
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 0.65
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5


Euglobal G4
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
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 0.58


Euglobal G4
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 -4.90
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 No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes