ID: ALA495663

Max Phase: Preclinical

Molecular Formula: C12H21Br3O

Molecular Weight: 421.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC/C=C(\Br)C(O)C(Br)Br

Standard InChI:  InChI=1S/C12H21Br3O/c1-2-3-4-5-6-7-8-9-10(13)11(16)12(14)15/h9,11-12,16H,2-8H2,1H3/b10-9-

Standard InChI Key:  OXAKHAUHUJIBEU-KTKRTIGZSA-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: 421.01

Molecular Weight (Monoisotopic): 417.9143

AlogP: 5.49

#Rotatable Bonds: 9

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.63

CX Basic pKa:

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.39

Np Likeness Score: 1.50

References

1. Wright AD, de Nys R, Angerhofer CK, Pezzuto JM, Gurrath M..  (2006)  Biological activities and 3D QSAR studies of a series of Delisea pulchra (cf. fimbriata) derived natural products.,  69  (8): [PMID:16933872] [10.1021/np050510c]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays