IMPPAT Phytochemical information: 
Cyclocopacamphan-12-al

Cyclocopacamphan-12-al
Summary

SMILES: O=CC([C@H]1CCC2([C@@H]3C1C1C([C@@]21C)C3)C)C
InChI: InChI=1S/C15H22O/c1-8(7-16)9-4-5-14(2)10-6-11-13(12(9)10)15(11,14)3/h7-13H,4-6H2,1-3H3/t8?,9-,10+,11?,12?,13?,14?,15-/m1/s1
InChIKey: JLHUXFWGEBRDST-AMQCQLRFSA-N
DeepSMILES: O=CC[C@H]CCC[C@@H]C6CC[C@@]63C))C5)))))C)))))C
Scaffold Graph/Node/Bond level: C1CC2C3CC4C2C4C3C1
Scaffold Graph/Node level: C1CC2C3CC4C2C4C3C1
Scaffold Graph level: C1CC2C3CC4C2C4C3C1
Functional groups: CC=O
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: Santalane sesquiterpenoids
Synonymous chemical names:
cyclocopacamphan-12-al
External chemical identifiers:
CID:CID_6428370
Chemical structure download


Cyclocopacamphan-12-al
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 218.34
Log P RDKit 3.14
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 8
Stereochemical complexity RDKit 0.53
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 5
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5


Cyclocopacamphan-12-al
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 0.650733


Cyclocopacamphan-12-al
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 -5.12
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No