ID: ALA503094

Max Phase: Preclinical

Molecular Formula: C10H12O4

Molecular Weight: 196.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1OC(=O)/C=C\C(O)/C=C/[C@H]2O[C@@H]12

Standard InChI:  InChI=1S/C10H12O4/c1-6-10-8(14-10)4-2-7(11)3-5-9(12)13-6/h2-8,10-11H,1H3/b4-2+,5-3-/t6-,7?,8-,10+/m1/s1

Standard InChI Key:  LTZSTGONUVZIKC-ITZJRGDVSA-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: 196.20

Molecular Weight (Monoisotopic): 196.0736

AlogP: 0.17

#Rotatable Bonds: 0

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.75

CX LogD: 0.75

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.34

Np Likeness Score: 3.38

References

1. Greve H, Schupp PJ, Eguereva E, Kehraus S, König GM..  (2008)  Ten-membered lactones from the marine-derived fungus Curvularia sp.,  71  (9): [PMID:18729518] [10.1021/np8003326]

Source

Source(1):

• Scientific Literature