ID: ALA4854739

Max Phase: Preclinical

Molecular Formula: C16H28O4

Molecular Weight: 284.40

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C16H28O4/c1-13-9-7-5-3-2-4-6-8-10-14(17)15(18)11-12-16(19)20-13/h11-15,17-18H,2-10H2,1H3/b12-11+/t13-,14+,15-/m1/s1

Standard InChI Key:  QYHZVIDSYPZOAI-DLQXUNIPSA-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: 284.40

Molecular Weight (Monoisotopic): 284.1988

AlogP: 2.72

#Rotatable Bonds: 0

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.62

CX Basic pKa:

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: 1.90

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