2-Methoxybenzyl benzoate

ID: ALA498647

Chembl Id: CHEMBL498647

Cas Number: 64421-25-6

PubChem CID: 3085295

Max Phase: Preclinical

Molecular Formula: C15H14O3

Molecular Weight: 242.27

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-Methoxybenzyl Benzoate | o-Methoxybenzyl benzoate|2-Methoxybenzyl benzoate|Benzenemethanol, 2-methoxy-, benzoate|CHEMBL498647|64421-25-6|SCHEMBL6667180|DTXSID50214675|BDBM50479171|AKOS017016428|Q63392251

Canonical SMILES:  COc1ccccc1COC(=O)c1ccccc1

Standard InChI:  InChI=1S/C15H14O3/c1-17-14-10-6-5-9-13(14)11-18-15(16)12-7-3-2-4-8-12/h2-10H,11H2,1H3

Standard InChI Key:  BZUHSQFJABFAHL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA498647

   Benzenemethanol, 2-methoxy-, benzoate

Molecule Features

Natural Product: Yes

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: 242.27

Molecular Weight (Monoisotopic): 242.0943

AlogP: 3.05

#Rotatable Bonds: 4

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -0.37

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]

2. Awale S, Ueda JY, Athikomkulchai S, Abdelhamed S, Yokoyama S, Saiki I, Miyatake R..  (2012)  Antiausterity agents from Uvaria dac and their preferential cytotoxic activity against human pancreatic cancer cell lines in a nutrient-deprived condition.,  75  (6): [PMID:22676269] [10.1021/np300295h]

3. Maeda G, van der Wal J, Gupta AK, Munissi JJE, Orthaber A, Sunnerhagen P, Nyandoro SS, Erdélyi M..  (2020)  Oxygenated Cyclohexene Derivatives and Other Constituents from the Roots of Monanthotaxis trichocarpa.,  83  (2): [PMID:31986029] [10.1021/acs.jnatprod.9b00363]

Source

Source(1):

• Scientific Literature