ID: ALA130968

Max Phase: Phase

Molecular Formula: C18H16O4

Molecular Weight: 296.32

Molecule Type: Small molecule

Representations

Synonyms (1): Butantrone
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21

Standard InChI:  InChI=1S/C18H16O4/c1-2-5-12(19)15-10-6-3-8-13(20)16(10)18(22)17-11(15)7-4-9-14(17)21/h3-4,6-9,15,20-21H,2,5H2,1H3

Standard InChI Key:  AHZXFRRDQXXPJD-UHFFFAOYSA-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 296.32

Molecular Weight (Monoisotopic): 296.1049

AlogP: 3.14

#Rotatable Bonds: 3

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.32

CX Basic pKa:

CX LogP: 4.94

CX LogD: 4.89

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: 0.72

References

1. Müller K, Gürster D, Piwek S, Wiegrebe W..  (1993)  Antipsoriatic anthrones with modulated redox properties. 1. Novel 10-substituted 1,8-dihydroxy-9(10H)-anthracenones as inhibitors of 5-lipoxygenase.,  36  (25): [PMID:8258834] [10.1021/jm00077a015]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

Source

Source(2):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names