ID: ALA2259978

Max Phase: Preclinical

Molecular Formula: C16H22Br3NO3

Molecular Weight: 516.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)NC(O)COc1c(Br)c(Br)c(Br)c2c1OC(C)(C)C2

Standard InChI:  InChI=1S/C16H22Br3NO3/c1-15(2,3)20-9(21)7-22-14-12(19)11(18)10(17)8-6-16(4,5)23-13(8)14/h9,20-21H,6-7H2,1-5H3

Standard InChI Key:  KAVKRUBPQQELPI-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 516.07

Molecular Weight (Monoisotopic): 512.9150

AlogP: 4.77

#Rotatable Bonds: 4

Polar Surface Area: 50.72

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.08

CX Basic pKa: 8.69

CX LogP: 5.03

CX LogD: 3.72

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.45

Np Likeness Score: 0.41

References

1. Kossakowski J, Ostrowska K, Struga M, Stefanska J.  (2009)  Synthesis of new derivatives of 2,2-dimethyl-2,3-dihydro-7-benzo[b]furanol with potential antimicrobial activity,  18  (7): [10.1007/s00044-008-9149-5]

Source

Source(1):

• Scientific Literature