IMPPAT Phytochemical information: 
6-Methyl-cyclodec-5-enol

6-Methyl-cyclodec-5-enol
Summary

SMILES: OC1CCCC/C(=C\CCC1)/C
InChI: InChI=1S/C11H20O/c1-10-6-2-4-8-11(12)9-5-3-7-10/h6,11-12H,2-5,7-9H2,1H3/b10-6-
InChIKey: TXYWOYSJYBLUEY-POHAHGRESA-N
DeepSMILES: OCCCCC/C=C\CCC%10))))/C
Scaffold Graph/Node/Bond level: C1=CCCCCCCCC1
Scaffold Graph/Node level: C1CCCCCCCCC1
Scaffold Graph level: C1CCCCCCCCC1
Functional groups: CO; C/C=C(/C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
Synonymous chemical names:
6-methyl-cyclodec-5-enol
External chemical identifiers:
CID:CID_5370331
Chemical structure download


6-Methyl-cyclodec-5-enol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 168.28
Log P RDKit 3.04
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 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 1
Stereochemical complexity RDKit 0.09
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.82
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
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 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


6-Methyl-cyclodec-5-enol
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 0.55


6-Methyl-cyclodec-5-enol
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 1
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