IMPPAT Phytochemical information: 
Cedroxide

Cedroxide
Summary

SMILES: C[C@@H]1CCC2[C@@]31CC[C@@]1([C@H](C3)[C@H]2CO1)C
InChI: InChI=1S/C14H22O/c1-9-3-4-11-10-8-15-13(2)5-6-14(9,11)7-12(10)13/h9-12H,3-8H2,1-2H3/t9-,10+,11?,12-,13-,14+/m1/s1
InChIKey: XTUCGACHIRHVPO-UOHALXPSSA-N
DeepSMILES: C[C@@H]CCC[C@]5CC[C@@][C@H]C6)[C@H]7CO5))))C
Scaffold Graph/Node/Bond level: C1CC2C3COC4CCC2(C1)CC43
Scaffold Graph/Node level: C1CC2C3COC4CCC2(C1)CC43
Scaffold Graph level: C1CC2C3CCC4CCC2(C1)CC43
Functional groups: COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Tetrahydrofurans
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Cubebane sesquiterpenoids
Synonymous chemical names:
cedroxide, cedranoxide
External chemical identifiers:
CID:CID_6427485
Chemical structure download


Cedroxide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 206.33
Log P RDKit 3.24
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 14
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.43
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4


Cedroxide
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 0.590991


Cedroxide
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 -5.24
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