ID: ALA509797

Max Phase: Preclinical

Molecular Formula: C14H16O4

Molecular Weight: 248.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C/C=C/C(=O)c1c(C)c(O)c(O)c(C)c1O

Standard InChI:  InChI=1S/C14H16O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-7,16-18H,1-3H3/b5-4+,7-6+

Standard InChI Key:  HTOGTGFTMLQGFO-YTXTXJHMSA-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: 248.28

Molecular Weight (Monoisotopic): 248.1049

AlogP: 2.74

#Rotatable Bonds: 3

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.09

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.89

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.25

Np Likeness Score: 1.52

References

1. Maskey RP, Grün-Wollny I, Laatsch H..  (2005)  Sorbicillin analogues and related dimeric compounds from Penicillium notatum.,  68  (6): [PMID:15974609] [10.1021/np040137t]

Source

Source(1):

• Scientific Literature