3-Bromobenzyl benzoate

ID: ALA485216

Chembl Id: CHEMBL485216

PubChem CID: 44587012

Max Phase: Preclinical

Molecular Formula: C14H11BrO2

Molecular Weight: 291.14

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-Bromobenzyl Benzoate | 3-Bromobenzyl benzoate|CHEMBL485216|WXYMOFXETVOVOQ-UHFFFAOYSA-N|BDBM50479149|Benzoic acid, (3-bromophenyl)methyl ester|Q63395730

Canonical SMILES:  O=C(OCc1cccc(Br)c1)c1ccccc1

Standard InChI:  InChI=1S/C14H11BrO2/c15-13-8-4-5-11(9-13)10-17-14(16)12-6-2-1-3-7-12/h1-9H,10H2

Standard InChI Key:  WXYMOFXETVOVOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA485216

   3-Bromobenzyl benzoate

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

Calculated Properties

Molecular Weight: 291.14

Molecular Weight (Monoisotopic): 289.9942

AlogP: 3.81

#Rotatable Bonds: 3

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -0.73

References

1. Ohno O, Ye M, Koyama T, Yazawa K, Mura E, Matsumoto H, Ichino T, Yamada K, Nakamura K, Ohno T, Yamaguchi K, Ishida J, Fukamizu A, Uemura D..  (2008)  Inhibitory effects of benzyl benzoate and its derivatives on angiotensin II-induced hypertension.,  16  (16): [PMID:18672373] [10.1016/j.bmc.2008.03.056]

Source

Source(1):

• Scientific Literature