IMPPAT Phytochemical information: 
1,2,3,3a,3b,4,5,6,7,7a,9,10,11,12-Tetradecahydrobenzo[b]fluoranthene
1,2,3,3a,3b,4,5,6,7,7a,9,10,11,12-Tetradecahydrobenzo[b]fluoranthene
Summary

SMILES: C1CCC2C(C1)C1CCCc3c1c2cc1c3CCCC1
InChI: InChI=1S/C20H26/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h12,15-16,18H,1-11H2
InChIKey: SLLFJULUXKBADI-UHFFFAOYSA-N
DeepSMILES: CCCCCC6)CCCCcc6c9ccc6CCCC6
Scaffold Graph/Node/Bond level: c1c2c(c3c4c1C1CCCCC1C4CCC3)CCCC2
Scaffold Graph/Node level: C1CCC2C(C1)CC1C3CCCCC3C3CCCC2C31
Scaffold Graph level: C1CCC2C(C1)CC1C3CCCCC3C3CCCC2C31
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenanthrenes and derivatives
Synonymous chemical names:
1,2,3,3a,3b,4,5,6,7,7a,9,10,11,12-tetradecahydrobenzo[b]fluoranthene
External chemical identifiers:
CID:CID_622319
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1,2,3,3a,3b,4,5,6,7,7a,9,10,11,12-Tetradecahydrobenzo[b]fluoranthene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 266.43
Log P RDKit 5.27
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 20
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.15
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 0.7
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
1,2,3,3a,3b,4,5,6,7,7a,9,10,11,12-Tetradecahydrobenzo[b]fluoranthene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.599611
1,2,3,3a,3b,4,5,6,7,7a,9,10,11,12-Tetradecahydrobenzo[b]fluoranthene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.32
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes