IMPPAT Phytochemical information: 
Schweinine
Schweinine
Summary

SMILES: Oc1ccc(cc1)C[C@@H]1C(=O)N2CCCCNCCCN[C@@H](c3cc1c(cc3)OC(=O)C)CC(=O)NCCC2
InChI: InChI=1S/C30H40N4O5/c1-21(35)39-28-11-8-23-19-25(28)26(18-22-6-9-24(36)10-7-22)30(38)34-16-3-2-12-31-13-4-14-32-27(23)20-29(37)33-15-5-17-34/h6-11,19,26-27,31-32,36H,2-5,12-18,20H2,1H3,(H,33,37)/t26-,27+/m0/s1
InChIKey: LSZMIIMBHCIRKT-RRPNLBNLSA-N
DeepSMILES: Occcccc6))C[C@@H]C=O)NCCCCNCCCN[C@@H]ccc%16ccc6))OC=O)C)))))))CC=O)NCCC%17
Scaffold Graph/Node/Bond level: O=C1CC2NCCCNCCCCN(CCCN1)C(=O)C(Cc1ccccc1)c1cccc2c1
Scaffold Graph/Node level: OC1CC2NCCCNCCCCN(CCCN1)C(O)C(CC1CCCCC1)C1CCCC2C1
Scaffold Graph level: CC1CCCCC2CCCCCCCCCC(C1)C1CCCC(C1)C(CC1CCCCC1)C2C
Functional groups: cO; CNC(=O)C; CN(C)C(=O)C; CNC; cOC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lignans, neolignans and related compounds
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Ornithine alkaloids
NP Classifier Class: Polyamines
Synonymous chemical names:
schweinine
External chemical identifiers:
CID:CID_164334
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Schweinine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 536.67
Log P RDKit 2.79
Topological polar surface area (Å2) RDKit 120
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 39
Number of heteroatoms RDKit 9
Number of nitrogen atoms RDKit 4
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 15
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 4
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 4
Schweinine
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 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.35
Schweinine
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 No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.22
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes