ID: ALA1496715

Max Phase: Preclinical

Molecular Formula: C14H20O

Molecular Weight: 204.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C=O)Cc1ccc(C(C)(C)C)cc1

Standard InChI:  InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3

Standard InChI Key:  SDQFDHOLCGWZPU-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: 204.31

Molecular Weight (Monoisotopic): 204.1514

AlogP: 3.36

#Rotatable Bonds: 3

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.69

Np Likeness Score: 0.20

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5.  (2013)  Agent for inhibiting odor of pyrazine derivatives, 

6. Huber SK, Höfner G, Wanner KT..  (2019)  Application of the concept of oxime library screening by mass spectrometry (MS) binding assays to pyrrolidine-3-carboxylic acid derivatives as potential inhibitors of γ-aminobutyric acid transporter 1 (GAT1).,  27  (13): [PMID:31097402] [10.1016/j.bmc.2019.05.001]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data