IMPPAT Phytochemical information: 
p-Xylene

p-Xylene
Summary

SMILES: Cc1ccc(cc1)C
InChI: InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
InChIKey: URLKBWYHVLBVBO-UHFFFAOYSA-N
DeepSMILES: Ccccccc6))C
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Xylenes
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
1,4-dimethylbenzene, m- and/or p-xylene, p-xylene, benzene-1,4-dimethyl (p-xylen), xylene, para, p-xylenec, benzene 1,4-dimethyl
External chemical identifiers:
CID:CID_7809; ChEMBL:CHEMBL31561; ChEBI:CHEBI:27417; ZINC:ZINC000000968254; FDASRS:6WAC1O477V; SureChEMBL:SCHEMBL771; MolPort-001-783-900
Chemical structure download


p-Xylene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 106.17
Log P RDKit 2.3
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 8
Number of heavy atoms RDKit 8
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 6
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.25
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
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 1


p-Xylene
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 3
Ghose filter RDKit Failed
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 0.475758


p-Xylene
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 Low
Log Kp (Skin permeation, cm/s) SwissADME -4.71
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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


p-Xylene
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000301141CYP2A6710
ENSP00000252945CYP2E1700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.