IMPPAT Phytochemical information: 
Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octamethyl-, anti,anti,anti-
Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octamethyl-, anti,anti,anti-
Summary

SMILES: CC1(C)C2C1C1C(C1(C)C)C1C(C3C2C3(C)C)C1(C)C
InChI: InChI=1S/C20H32/c1-17(2)9-10(17)12-14(19(12,5)6)16-15(20(16,7)8)13-11(9)18(13,3)4/h9-16H,1-8H3
InChIKey: HXRPCADGDWCZRX-UHFFFAOYSA-N
DeepSMILES: CCC)CC3CCC3C)C))CCCC8C3C)C))))C3C)C
Scaffold Graph/Node/Bond level: C1C2C1C1CC1C1CC1C1CC21
Scaffold Graph/Node level: C1C2C1C1CC1C1CC1C1CC21
Scaffold Graph level: C1C2C1C1CC1C1CC1C1CC21
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Polycyclic hydrocarbons
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids|Monoterpenoids
NP Classifier Class: Aromadendrane sesquiterpenoids|Carane monoterpenoids
Synonymous chemical names:
anti,anti,anti-3,3,6,6,9,9,12,12-octamethyl-pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)] dodecane
External chemical identifiers:
CID:CID_534943
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octamethyl-, anti,anti,anti-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 272.48
Log P RDKit 5.09
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 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 20
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
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
Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octamethyl-, anti,anti,anti-
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 0.538874
Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octamethyl-, anti,anti,anti-
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 -3.77
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No