IMPPAT Phytochemical information: 
Sabinene hydrate
Sabinene hydrate
Summary

SMILES: CC(C12CCC(C2C1)(C)O)C
InChI: InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3
InChIKey: KXSDPILWMGFJMM-UHFFFAOYSA-N
DeepSMILES: CCCCCCC5C6))C)O)))))C
Scaffold Graph/Node/Bond level: C1CC2CC2C1
Scaffold Graph/Node level: C1CC2CC2C1
Scaffold Graph level: C1CC2CC2C1
Functional groups: CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Monoterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Thujane monoterpenoids
Synonymous chemical names:
sabinene-cis-hydrate, cis-hydrate sabinene, sabinene hydrate (trans), cissabinene hydrate, cis-sbinene hydrate, sabinene hydrate-1, linalool+cis sabinene hydrate, cis-sabinene hydrate/linalool, cis -sabinene hydrate, c/s-sabinene hydrate, sabinene hydrate, linalool + cis-sabinene hydrate, sabinene, cis, hydrate, 2-Methyl-5-(1-methylethyl)bicyclo(3.1.0)hexan-2-ol, sabine hydrate, cis-sabinene hydratea, cis–sabinene hydrate, sabinene hydrate, cis-sabinene hydrate + octanol, sabinene, cis hydrate, (1S,2R,5R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol, cis-sabinene hydrate*, sabinene hydrate (cis), cis-sabinene hydrate, sabinene hydrate*, ciα- aabinenehydrate*, cis‐sabinene hydrate, cis-sabinene hydrate(cis rel. to oh vs. ipp)
External chemical identifiers:
CID:CID_62367, CID:CID_11744854; ChEBI:CHEBI:16377; SureChEMBL:SCHEMBL438844
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Sabinene hydrate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 154.25
Log P RDKit 2.19
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.3
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 1
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Sabinene hydrate
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 1
Ghose filter RDKit Failed
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 0.613547
Sabinene hydrate
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 -5.74
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