IMPPAT Phytochemical information: 
(2R)-1-[(2R)-Piperidin-2-yl]pentan-2-ol
(2R)-1-[(2R)-Piperidin-2-yl]pentan-2-ol
Summary

SMILES: CCC[C@H](C[C@H]1CCCCN1)O
InChI: InChI=1S/C10H21NO/c1-2-5-10(12)8-9-6-3-4-7-11-9/h9-12H,2-8H2,1H3/t9-,10-/m1/s1
InChIKey: UNJGJWVJJMZDOT-NXEZZACHSA-N
DeepSMILES: CCC[C@H]C[C@H]CCCCN6)))))))O
Scaffold Graph/Node/Bond level: C1CCNCC1
Scaffold Graph/Node level: C1CCNCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CNC; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Piperidines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids|Pseudoalkaloids
NP Classifier Class: Acetate-derived alkaloids|Piperidine alkaloids
Synonymous chemical names:
Halosaline, halosaline
External chemical identifiers:
CID:CID_10975943; ZINC:ZINC000015266836
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(2R)-1-[(2R)-Piperidin-2-yl]pentan-2-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 171.28
Log P RDKit 1.68
Topological polar surface area (Å2) RDKit 32.26
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 1
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
(2R)-1-[(2R)-Piperidin-2-yl]pentan-2-ol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.67
(2R)-1-[(2R)-Piperidin-2-yl]pentan-2-ol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.14
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