IMPPAT Phytochemical information: 
(+)-Pacifigorgia-1(6),10-diene
(+)-Pacifigorgia-1(6),10-diene
Summary

SMILES: CC(=C[C@@H]1[C@H](C)CCC2=C1CC[C@H]2C)C
InChI: InChI=1S/C15H24/c1-10(2)9-15-12(4)5-7-13-11(3)6-8-14(13)15/h9,11-12,15H,5-8H2,1-4H3/t11-,12-,15-/m1/s1
InChIKey: VGMZAEHYZOQRSK-LALPHHSUSA-N
DeepSMILES: CC=C[C@@H][C@H]C)CCC=C6CC[C@H]5C)))))))))))C
Scaffold Graph/Node/Bond level: C1CCC2=C(C1)CCC2
Scaffold Graph/Node level: C1CCC2CCCC2C1
Scaffold Graph level: C1CCC2CCCC2C1
Functional groups: CC(=C(C)C)C; CC(C)=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Monoterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Pacifigorgiane sesquiterpenoids
Synonymous chemical names:
(-)-pacifigorgia-1(6),10-diene
External chemical identifiers:
CID:CID_101131094; ZINC:ZINC000238731685
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(+)-Pacifigorgia-1(6),10-diene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 204.36
Log P RDKit 4.73
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 15
Number of heavy atoms RDKit 15
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 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.73
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
(+)-Pacifigorgia-1(6),10-diene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.54
(+)-Pacifigorgia-1(6),10-diene
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 No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.39
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No