IMPPAT Phytochemical information: 
Ethene;2-methoxyphenol;phenol;propanedial

Ethene;2-methoxyphenol;phenol;propanedial
Summary

SMILES: Oc1ccccc1.COc1ccccc1O.O=CCC=O.C=C.C=C
InChI: InChI=1S/C7H8O2.C6H6O.C3H4O2.2C2H4/c1-9-7-5-3-2-4-6(7)8;7-6-4-2-1-3-5-6;4-2-1-3-5;2*1-2/h2-5,8H,1H3;1-5,7H;2-3H,1H2;2*1-2H2
InChIKey: JJKUCTOYZCODJZ-UHFFFAOYSA-N
DeepSMILES: Occcccc6.COcccccc6O.O=CCC=O.C=C.C=C
Functional groups: cO; cOC; CC=O; C=C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenols
ClassyFire Subclass: Methoxyphenols
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
Curcumin II
External chemical identifiers:
CID:CID_122130015
Chemical structure download


Ethene;2-methoxyphenol;phenol;propanedial
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 346.42
Log P RDKit 4.17
Topological polar surface area (Å2) RDKit 83.83
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 20
Number of heavy atoms RDKit 25
Number of heteroatoms RDKit 5
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 18
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.1
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
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


Ethene;2-methoxyphenol;phenol;propanedial
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.494894


Ethene;2-methoxyphenol;phenol;propanedial
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.11
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No