ID: ALA1233457

Max Phase: Preclinical

Molecular Formula: C12H24O3

Molecular Weight: 216.32

Molecule Type: Small molecule

Representations

Synonyms (1): 3-Hydroxylauric Acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCCCC[C@@H](O)CC(=O)O

Standard InChI:  InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1

Standard InChI Key:  MUCMKTPAZLSKTL-LLVKDONJSA-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: 216.32

Molecular Weight (Monoisotopic): 216.1725

AlogP: 2.96

#Rotatable Bonds: 10

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.67

CX Basic pKa:

CX LogP: 3.25

CX LogD: 0.58

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.55

Np Likeness Score: 1.14

References

1. He R, Wakimoto T, Egami Y, Kenmoku H, Ito T, Asakawa Y, Abe I..  (2012)  Heterologously expressed β-hydroxyl fatty acids from a metagenomic library of a marine sponge.,  22  (24): [PMID:23127887] [10.1016/j.bmcl.2012.10.082]

Source

Source(1):

• Scientific Literature