IMPPAT Phytochemical information: 
10-(Tetrahydro-pyran-2-yloxy)-tricyclo[4.2.1.1(2,5)]decan-9-ol
10-(Tetrahydro-pyran-2-yloxy)-tricyclo[4.2.1.1(2,5)]decan-9-ol
Summary

SMILES: OC1C2CCC1C1C(C2CC1)OC1CCCCO1
InChI: InChI=1S/C15H24O3/c16-14-9-4-5-10(14)12-7-6-11(9)15(12)18-13-3-1-2-8-17-13/h9-16H,1-8H2
InChIKey: MHRBJRCWDSMUII-UHFFFAOYSA-N
DeepSMILES: OCCCCC5CCC7CC5)))OCCCCCO6
Scaffold Graph/Node/Bond level: C1CCC(OC2C3CCC2C2CCC3C2)OC1
Scaffold Graph/Node level: C1CCC(OC2C3CCC2C2CCC3C2)OC1
Scaffold Graph level: C1CCC(CC2C3CCC2C2CCC3C2)CC1
Functional groups: CO; COC(C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Oxanes
Synonymous chemical names:
10-(tetrahydro-pyran-2-yloxy)-tricyclo[4.2.1(2,5)]decan-9-ol
External chemical identifiers:
CID:CID_559088
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
10-(Tetrahydro-pyran-2-yloxy)-tricyclo[4.2.1.1(2,5)]decan-9-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 252.35
Log P RDKit 2.33
Topological polar surface area (Å2) RDKit 38.69
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.33
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 1
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
10-(Tetrahydro-pyran-2-yloxy)-tricyclo[4.2.1.1(2,5)]decan-9-ol
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 0.819464
10-(Tetrahydro-pyran-2-yloxy)-tricyclo[4.2.1.1(2,5)]decan-9-ol
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.30
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