IMPPAT Phytochemical information: 
Hyoscine
Hyoscine
Summary

SMILES: OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N([C@H](C1)[C@@H]1[C@H]2O1)C
InChI: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1
InChIKey: STECJAGHUSJQJN-USLFZFAMSA-N
DeepSMILES: OC[C@H]cccccc6))))))C=O)OCC[C@@H]N[C@H]C6)[C@@H][C@H]5O3))))C
Scaffold Graph/Node/Bond level: O=C(Cc1ccccc1)OC1CC2NC(C1)C1OC21
Scaffold Graph/Node level: OC(CC1CCCCC1)OC1CC2NC(C1)C1OC21
Scaffold Graph level: CC(CC1CCCCC1)CC1CC2CC(C1)C1CC21
Functional groups: CO; COC(C)=O; CN(C)C; C[C@@H]1O[C@@H]1C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Hydroxy acids and derivatives
ClassyFire Subclass: Beta hydroxy acids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Ornithine alkaloids
NP Classifier Class: Tropane alkaloids
Synonymous chemical names:
tropane alkaloid, hyoscine, hyoscine(scopolamine), hyoscine (scopolamine), Scopolamine, scopolamine, atroscine, l-scopolamine, hyoscine(scopalimine)
External chemical identifiers:
CID:CID_3000322; ChEMBL:CHEMBL1906925; ChEBI:CHEBI:93572; ZINC:ZINC000013118910
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Hyoscine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 303.36
Log P RDKit 0.92
Topological polar surface area (Å2) RDKit 62.3
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 22
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.29
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.59
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 3
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Hyoscine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.661809
Hyoscine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.45
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 Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Hyoscine
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000255380CHRM3928
ENSP00000264382SI800
ENSP00000306490CHRM1928
ENSP00000319984CHRM2928
ENSP00000372750CHRM5928
ENSP00000384273RELA800
ENSP00000409378CHRM4928
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.