IMPPAT Phytochemical information: 
(1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
(1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
Summary

SMILES: C[C@H]1CC[C@@H]2[C@H](C1)[C@H](CC[C@@]2(C)O)C(C)C
InChI: InChI=1S/C15H28O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h10-14,16H,5-9H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
InChIKey: RYSZDRWMTKGBFI-NJVJYBDUSA-N
DeepSMILES: C[C@H]CC[C@@H][C@H]C6)[C@H]CC[C@@]6C)O))))CC)C
Scaffold Graph/Node/Bond level: C1CCC2CCCCC2C1
Scaffold Graph/Node level: C1CCC2CCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesquiterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Cadinane sesquiterpenoids
Synonymous chemical names:
(1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol, alpha-Muurolol, alpha-muurolol*, alpha-muurolol
External chemical identifiers:
CID:CID_100949538
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 224.39
Log P RDKit 3.86
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 15
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 1
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 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
(1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-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 0.71691
(1R,4R,4aR,6S,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-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 -4.55
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No