ID: ALA401912

Max Phase: Preclinical

Molecular Formula: C9H10O2

Molecular Weight: 150.18

Molecule Type: Small molecule

Representations

Synonyms (1): 1-(4-Methoxyphenyl)Ethanone
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1ccc(C(C)=O)cc1

Standard InChI:  InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3

Standard InChI Key:  NTPLXRHDUXRPNE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 150.18

Molecular Weight (Monoisotopic): 150.0681

AlogP: 1.90

#Rotatable Bonds: 2

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.37

CX LogD: 1.37

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.60

Np Likeness Score: -0.48

References

1. Uwai K, Konno N, Yasuta Y, Takeshita M..  (2008)  Electronic effects of para-substitution on acetophenones in the reaction of rat liver 3alpha-hydroxysteroid dehydrogenase.,  16  (3): [PMID:18006320] [10.1016/j.bmc.2007.10.096]

2. Liu J, Yi W, Wan Y, Ma L, Song H..  (2008)  1-(1-Arylethylidene)thiosemicarbazide derivatives: a new class of tyrosinase inhibitors.,  16  (3): [PMID:18326070] [10.1016/j.bmc.2007.10.102]

3. Céspedes CL, Uchoa A, Salazar JR, Perich F, Pardo F..  (2002)  Plant growth inhibitory activity of p-hydroxyacetophenones and tremetones from Chilean endemic Baccharis species and some analogous: a comparative study.,  50  (8): [PMID:11929285] [10.1021/jf011108g]

4. PubChem BioAssay data set, 

5. Madden KS, Todd PMT, Urata K, Russell AJ, Vincent KA, Reeve HA..  (2023)  A pharmacophore-based approach to demonstrating the scope of alcohol dehydrogenases.,  83  [PMID:36966660] [10.1016/j.bmc.2023.117255]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays