ID: ALA3099274

Max Phase: Preclinical

Molecular Formula: C12H20O4

Molecular Weight: 228.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC[C@H]1OC(=O)[C@H](O)CC/C=C/C[C@@H]1O

Standard InChI:  InChI=1S/C12H20O4/c1-2-6-11-9(13)7-4-3-5-8-10(14)12(15)16-11/h3-4,9-11,13-14H,2,5-8H2,1H3/b4-3+/t9-,10+,11+/m0/s1

Standard InChI Key:  DXOFARPHUWMJSP-BJPDOBEOSA-N

Molecule Features

Natural Product: No

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: 228.29

Molecular Weight (Monoisotopic): 228.1362

AlogP: 1.16

#Rotatable Bonds: 2

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: 12.68

CX Basic pKa:

CX LogP: 1.45

CX LogD: 1.45

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.55

Np Likeness Score: 2.06

References

1. Jangili P, Kashanna J, Kumar CG, Poornachandra Y, Das B..  (2014)  Stereoselective total synthesis of a novel regiomer of herbarumin I and its cytotoxic and antimicrobial activities.,  24  (1): [PMID:24300737] [10.1016/j.bmcl.2013.11.010]

Source

Source(1):

• Scientific Literature