IMPPAT Phytochemical information: 
3-methyl-8a-propan-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde
3-methyl-8a-propan-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde
Summary

SMILES: O=CC1=CCC2(C(=C(C)CC2)CC1)C(C)C
InChI: InChI=1S/C15H22O/c1-11(2)15-8-6-12(3)14(15)5-4-13(10-16)7-9-15/h7,10-11H,4-6,8-9H2,1-3H3
InChIKey: MWDZEHCTRAXXDY-UHFFFAOYSA-N
DeepSMILES: O=CC=CCCC=CC)CC5)))CC7)))CC)C
Scaffold Graph/Node/Bond level: C1=CCC2CCC=C2CC1
Scaffold Graph/Node level: C1CCC2CCCC2CC1
Scaffold Graph level: C1CCC2CCCC2CC1
Functional groups: CC=C(C=O)C; CC(=C(C)C)C
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:
1,7-cyclogermacra-1(10)4-dien-15-al
External chemical identifiers:
CID:CID_527167
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
3-methyl-8a-propan-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 218.34
Log P RDKit 4.05
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
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 1
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.67
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 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
3-methyl-8a-propan-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde
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 Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.5
3-methyl-8a-propan-2-yl-2,4,5,8-tetrahydro-1H-azulene-6-carbaldehyde
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 -5.42
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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