IMPPAT Phytochemical information: 
Daucol

Daucol
Summary

SMILES: CC([C@H]1CC[C@]2([C@@]31CC[C@@](O3)(C)[C@H](C2)O)C)C
InChI: InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1
InChIKey: VLIUMVVQGMLOJG-SEBNEYGDSA-N
DeepSMILES: CC[C@H]CC[C@][C@]5CC[C@@]O5)C)[C@H]C7)O))))))C)))))C
Scaffold Graph/Node/Bond level: C1CC2CCC3CCC2(C1)O3
Scaffold Graph/Node level: C1CC2CCC3CCC2(C1)O3
Scaffold Graph level: C1CC2CCC3CCC2(C1)C3
Functional groups: COC; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Oxanes
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Daucane sesquiterpenoids
Synonymous chemical names:
daucol (11), daucol*, Daucol, daucol
External chemical identifiers:
CID:CID_442363; ChEBI:CHEBI:4329; FDASRS:I0ZU59LV27
Chemical structure download


Daucol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 238.37
Log P RDKit 3.13
Topological polar surface area (Å2) RDKit 29.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.33
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 1
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


Daucol
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 0.760238


Daucol
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 -5.67
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