IMPPAT Phytochemical information: 
p-Hydroxybenzylmethylether
p-Hydroxybenzylmethylether
Summary

SMILES: Oc1ccc(cc1)CCOCCc1ccc(cc1)O
InChI: InChI=1S/C16H18O3/c17-15-5-1-13(2-6-15)9-11-19-12-10-14-3-7-16(18)8-4-14/h1-8,17-18H,9-12H2
InChIKey: IGCQTZQTGKNFLX-UHFFFAOYSA-N
DeepSMILES: Occcccc6))CCOCCcccccc6))O
Scaffold Graph/Node/Bond level: c1ccc(CCOCCc2ccccc2)cc1
Scaffold Graph/Node level: C1CCC(CCOCCC2CCCCC2)CC1
Scaffold Graph level: C1CCC(CCCCCC2CCCCC2)CC1
Functional groups: cO; COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenols
ClassyFire Subclass: Tyrosols and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenylethanoids (C6-C2)
NP Classifier Class: Phenylethanoids
Synonymous chemical names:
p-hydroxybenzylmethyl-ether, p-hydroxybenzylmethylether
External chemical identifiers:
CID:CID_23050675; SureChEMBL:SCHEMBL8389404
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
p-Hydroxybenzylmethylether
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 258.32
Log P RDKit 2.9
Topological polar surface area (Å2) RDKit 49.69
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 3
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 12
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.25
Number of rotatable bonds RDKit 6
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
p-Hydroxybenzylmethylether
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 0.78322
p-Hydroxybenzylmethylether
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.70
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No