ID: ALA5204922

Max Phase: Preclinical

Molecular Formula: C9H14O5

Molecular Weight: 202.21

Representations

Canonical SMILES:  C[C@H](O)/C=C1/C(=O)O[C@H]([C@@H](C)O)[C@@H]1O

Standard InChI:  InChI=1S/C9H14O5/c1-4(10)3-6-7(12)8(5(2)11)14-9(6)13/h3-5,7-8,10-12H,1-2H3/b6-3+/t4-,5+,7+,8+/m0/s1

Standard InChI Key:  BNIXYBVWLSJJLM-VEFWARCCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 202.21

Molecular Weight (Monoisotopic): 202.0841

AlogP: -1.04

#Rotatable Bonds: 2

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.18

CX Basic pKa:

CX LogP: -0.78

CX LogD: -0.78

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.39

Np Likeness Score: 2.13

References

1. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X..  (2022)  Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis.,  230  [PMID:35063731] [10.1016/j.ejmech.2022.114117]

Source

Source(1):

• Scientific Literature