IMPPAT Phytochemical information: 
2-Northalmine
2-Northalmine
Summary

SMILES: COc1cc2CCN[C@@H]3c2cc1Oc1c2CCN([C@H](c2cc(c1O)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C
InChI: InChI=1S/C36H38N2O6/c1-38-14-12-25-27-20-34(42-4)35(39)36(25)44-33-19-26-23(18-31(33)41-3)11-13-37-28(26)15-22-7-10-30(40-2)32(17-22)43-24-8-5-21(6-9-24)16-29(27)38/h5-10,17-20,28-29,37,39H,11-16H2,1-4H3/t28-,29-/m0/s1
InChIKey: NHMYHHBUVRHDCG-VMPREFPWSA-N
DeepSMILES: COcccCCN[C@@H]c6cc%10OccCCN[C@H]c6ccc%10O))OC)))))CccccOcccC%21)ccc6OC)))))))))cc6))))))))C
Scaffold Graph/Node/Bond level: c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3c(cccc31)Oc1ccc3c(c1)C(C2)NCC3
Scaffold Graph/Node level: C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3C(CCCC13)OC1CCC3CCNC(C2)C3C1
Scaffold Graph level: C1CC2CC3CCC(CC3)CC3CCCC4C(CCCC34)CC3CCC4CCCC(CC(C1)C2)C4C3
Functional groups: cOC; CNC; cOc; CN(C)C; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lignans, neolignans and related compounds
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids
Synonymous chemical names:
(-)2-northalmine
External chemical identifiers:
CID:CID_180979
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-Northalmine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 594.71
Log P RDKit 6.52
Topological polar surface area (Å2) RDKit 81.65
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 36
Number of heavy atoms RDKit 44
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.06
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 24
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.33
Number of rotatable bonds RDKit 3
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 0
Number of aromatic rings RDKit 4
Total number of rings RDKit 8
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 8
2-Northalmine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.277708
2-Northalmine
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 High
Log Kp (Skin permeation, cm/s) SwissADME -5.76
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 No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No