5-(2-(3-hydroxybicyclo[1.1.1]pentan-1-yl)vinyl)benzene-1,3-diol

ID: ALA4077225

Chembl Id: CHEMBL4077225

PubChem CID: 137652121

Max Phase: Preclinical

Molecular Formula: C13H14O3

Molecular Weight: 218.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cc(O)cc(/C=C/C23CC(O)(C2)C3)c1

Standard InChI:  InChI=1S/C13H14O3/c14-10-3-9(4-11(15)5-10)1-2-12-6-13(16,7-12)8-12/h1-5,14-16H,6-8H2/b2-1+

Standard InChI Key:  CWLLUDXYCUOEOA-OWOJBTEDSA-N

Alternative Forms

1. Parent:

   

   ALA4077225

   ---

Molecule Features

Natural Product: No

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: 218.25

Molecular Weight (Monoisotopic): 218.0943

AlogP: 2.03

#Rotatable Bonds: 2

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: 9.17

CX Basic pKa: ┄

CX LogP: 1.57

CX LogD: 1.56

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.71

Np Likeness Score: 1.15

References

1. Goh YL, Cui YT, Pendharkar V, Adsool VA..  (2017)  Toward Resolving the Resveratrol Conundrum: Synthesis and in Vivo Pharmacokinetic Evaluation of BCP-Resveratrol.,  8  (5): [PMID:28523103] [10.1021/acsmedchemlett.7b00018]

2. Subbaiah MAM, Meanwell NA..  (2021)  Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug Design.,  64  (19.0): [PMID:34591488] [10.1021/acs.jmedchem.1c01215]

Source

Source(1):

• Scientific Literature