IMPPAT Phytochemical information: 
15-nor-Funebran-3-one

15-nor-Funebran-3-one
Summary

SMILES: O=C1CC[C@@]23C[C@@H]1C(C)(C)C2CC[C@@H]3C
InChI: InChI=1S/C14H22O/c1-9-4-5-12-13(2,3)10-8-14(9,12)7-6-11(10)15/h9-10,12H,4-8H2,1-3H3/t9-,10-,12?,14-/m0/s1
InChIKey: LHRXTEZLJOREFX-JCQLROARSA-N
DeepSMILES: O=CCC[C@@]C[C@@H]6CC)C)C5CC[C@@H]8C
Scaffold Graph/Node/Bond level: O=C1CCC23CCCC2CC1C3
Scaffold Graph/Node level: OC1CCC23CCCC2CC1C3
Scaffold Graph level: CC1CCC23CCCC2CC1C3
Functional groups: CC(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Cedrane and Isocedrane sesquiterpenoids|Prezizaane sesquiterpenoids
Synonymous chemical names:
15-nor-funebran-3-one
External chemical identifiers:
CID:CID_6428352
Chemical structure download


15-nor-Funebran-3-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 206.33
Log P RDKit 3.43
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 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 4
Stereochemical complexity RDKit 0.29
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 0
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 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


15-nor-Funebran-3-one
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 0.593206


15-nor-Funebran-3-one
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 -5.13
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No