2,4-Bis(4-hydroxybenzyl)phenol

ID: ALA3286745

Chembl Id: CHEMBL3286745

Cas Number: 34826-64-7

PubChem CID: 193195

Max Phase: Preclinical

Molecular Formula: C20H18O3

Molecular Weight: 306.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(Cc2ccc(O)c(Cc3ccc(O)cc3)c2)cc1

Standard InChI:  InChI=1S/C20H18O3/c21-18-6-1-14(2-7-18)11-16-5-10-20(23)17(13-16)12-15-3-8-19(22)9-4-15/h1-10,13,21-23H,11-12H2

Standard InChI Key:  YQOVRUAPWCGSLC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3286745

   2,4-Bis(4-hydroxybenzyl)phenol

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 306.36

Molecular Weight (Monoisotopic): 306.1256

AlogP: 3.99

#Rotatable Bonds: 4

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.67

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 5.24

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: 0.52

References

1. Yoon T, Kang GY, Han AR, Seo EK, Lee YS..  (2014)  2,4-Bis(4-hydroxybenzyl)phenol inhibits heat shock transcription factor 1 and sensitizes lung cancer cells to conventional anticancer modalities.,  77  (5): [PMID:24746225] [10.1021/np4009333]

2. Chen SY, Geng CA, Ma YB, Huang XY, Yang XT, Su LH, He XF, Li TZ, Deng ZT, Gao Z, Zhang XM, Chen JJ..  (2019)  Polybenzyls from Gastrodia elata, their agonistic effects on melatonin receptors and structure-activity relationships.,  27  (15): [PMID:31204226] [10.1016/j.bmc.2019.06.008]

Source

Source(1):

• Scientific Literature