IMPPAT Phytochemical information: 
trans-4-Methoxythujane

trans-4-Methoxythujane
Summary

SMILES: COC1(C)CC[C@]2([C@H]1C2)C(C)C
InChI: InChI=1S/C11H20O/c1-8(2)11-6-5-10(3,12-4)9(11)7-11/h8-9H,5-7H2,1-4H3/t9-,10?,11+/m0/s1
InChIKey: SCWGDYORLGVQND-KHUXNXPUSA-N
DeepSMILES: COCC)CC[C@][C@H]5C3))CC)C
Scaffold Graph/Node/Bond level: C1CC2CC2C1
Scaffold Graph/Node level: C1CC2CC2C1
Scaffold Graph level: C1CC2CC2C1
Functional groups: COC
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:
trans-4-methoxythujane
External chemical identifiers:
CID:CID_129845680; ChEBI:CHEBI:167333
Chemical structure download


trans-4-Methoxythujane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 168.28
Log P RDKit 2.85
Topological polar surface area (Å2) RDKit 9.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 12
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 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 1
Number of rotatable bonds RDKit 2
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


trans-4-Methoxythujane
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 0.62


trans-4-Methoxythujane
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 -5.44
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