ID: ALA4846875

Max Phase: Preclinical

Molecular Formula: C16H28O3

Molecular Weight: 268.40

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CCCCCCCCCC[C@H](O)/C=C/C(=O)O1

Standard InChI:  InChI=1S/C16H28O3/c1-14-10-8-6-4-2-3-5-7-9-11-15(17)12-13-16(18)19-14/h12-15,17H,2-11H2,1H3/b13-12+/t14-,15+/m1/s1

Standard InChI Key:  JVNFUDLQCWWEEB-WCVFXIOZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 268.40

Molecular Weight (Monoisotopic): 268.2038

AlogP: 3.75

#Rotatable Bonds: 0

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: 1.81

References

1. Stierle AA, Stierle DB, Alverson J, Gibson N..  (2021)  Berkeleylactones and a Citreohybriddione Analogue from Penicillium turbatum.,  84  (12.0): [PMID:34851642] [10.1021/acs.jnatprod.1c00791]

Source

Source(1):

• Scientific Literature