IMPPAT Phytochemical information: 
1,4-Dimethoxytriquinacene

1,4-Dimethoxytriquinacene
Summary

SMILES: COC1=CC2C3C1C=CC3C(=C2)OC
InChI: InChI=1S/C12H14O2/c1-13-10-5-7-6-11(14-2)9-4-3-8(10)12(7)9/h3-9,12H,1-2H3
InChIKey: QINROAHZGAJCJJ-UHFFFAOYSA-N
DeepSMILES: COC=CCCC5C=CC5C=C8)OC
Scaffold Graph/Node/Bond level: C1=CC2C=CC3C=CC1C23
Scaffold Graph/Node level: C1CC2CCC3CCC1C23
Scaffold Graph level: C1CC2CCC3CCC1C23
Functional groups: CC=C(OC)C; CC=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
Synonymous chemical names:
1,4-dimethoxytriquinacene
External chemical identifiers:
CID:CID_101407799
Chemical structure download


1,4-Dimethoxytriquinacene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 190.24
Log P RDKit 2.11
Topological polar surface area (Å2) RDKit 18.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.17
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 2
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 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


1,4-Dimethoxytriquinacene
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 0.620773


1,4-Dimethoxytriquinacene
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 -6.17
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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