IMPPAT Phytochemical information: 
Thalfine
Thalfine
Summary

SMILES: COc1cc2[C@@H]3Cc4ccc(c(c4)Oc4ccc(Cc5c6c(Oc(c1OC)c2CCN3C)c1OCOc1c(c6ccn5)OC)cc4)OC
InChI: InChI=1S/C38H36N2O8/c1-40-15-13-24-26-19-31(42-3)35(44-5)34(24)48-36-32-25(33(43-4)37-38(36)46-20-45-37)12-14-39-27(32)16-21-6-9-23(10-7-21)47-30-18-22(17-28(26)40)8-11-29(30)41-2/h6-12,14,18-19,28H,13,15-17,20H2,1-5H3/t28-/m0/s1
InChIKey: OSOKLEWJPLGVBW-NDEPHWFRSA-N
DeepSMILES: COccc[C@@H]Ccccccc6)OccccCcccOcc%22OC)))c%20CCN%22C)))))))cOCOc5cc9ccn%13))))OC))))))))))))cc6))))))))OC
Scaffold Graph/Node/Bond level: c1cc2cc(c1)Oc1ccc(cc1)Cc1nccc3cc4c(c(c13)Oc1cccc3c1CCNC3C2)OCO4
Scaffold Graph/Node level: C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC4OCOC4C(OC4CCCC5C(C2)NCCC45)C31
Scaffold Graph level: C1CC2CC3CCC(CC3)CC3CCCC4CC5CCCC5C(CC5CCCC6C(CCCC56)CC(C1)C2)C34
Functional groups: cOC; c1cOCO1; cnc; cOc; CN(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Ethers
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids
Synonymous chemical names:
thalfine
External chemical identifiers:
CID:CID_3084484; ZINC:ZINC000085976800
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Thalfine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 648.71
Log P RDKit 7.26
Topological polar surface area (Å2) RDKit 89.97
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 38
Number of heavy atoms RDKit 48
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.03
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 27
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.29
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 4
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 5
Total number of rings RDKit 9
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 9
Thalfine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 4
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.2
Thalfine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.46
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No