IMPPAT Phytochemical information: 
Emidine
Emidine
Summary

SMILES: O[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3[C@@H](O)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)C
InChI: InChI=1S/C39H64O12/c1-19(40)25-11-14-39(45)27-8-7-23-15-24(9-12-37(23,5)26(27)10-13-38(25,39)6)49-31-17-29(42)35(21(3)47-31)51-33-18-30(43)36(22(4)48-33)50-32-16-28(41)34(44)20(2)46-32/h7,19-22,24-36,40-45H,8-18H2,1-6H3/t19-,20+,21+,22+,24-,25+,26-,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-/m0/s1
InChIKey: QLHFZUMWECUDIA-LQTPUJLGSA-N
DeepSMILES: O[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5[C@@H]O)C))))))C))))))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O))))))))))))C
Scaffold Graph/Node/Bond level: C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1
Scaffold Graph/Node level: C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1
Scaffold Graph level: C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1
Functional groups: CO; C[C@H](OC)OC; CC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Pregnane steroids
Synonymous chemical names:
emidine, Emidine
External chemical identifiers:
CID:CID_101664026; ZINC:ZINC000255261094
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Emidine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 724.93
Log P RDKit 3.07
Topological polar surface area (Å2) RDKit 176.76
Number of hydrogen bond acceptors RDKit 12
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 39
Number of heavy atoms RDKit 51
Number of heteroatoms RDKit 12
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 20
Stereochemical complexity RDKit 0.51
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 37
Shape complexity RDKit 0.95
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 7
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 3
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
Emidine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.212129
Emidine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -8.90
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes