Piperilate Ethobromide

ID: ALA1909073

Chembl Id: CHEMBL1909073

Cas Number: 23182-46-9

PubChem CID: 168088

Product Number: P668111

Max Phase: Preclinical

Molecular Formula: C23H30BrNO3

Molecular Weight: 368.50

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Piperilate Ethobromide | Pipethanate ethylbromide|23182-46-9|Panpurol|pipethanate ethobromide|ZA38L5WD1K|DTXSID7046677|2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate;bromide|Piperidinium, 1-ethyl-1-[2-[(2-hydroxy-2,2-diphenylacetyl)oxy]ethyl]-, bromide (1:1)|Pipethanate ethobromide (JAN)|DTXCID5026677|PIPETHANATE ETHOBROMIDE [JAN]|CAS-23182-46-9|2-(1-Piperidino)ethyl benzilate ethobromide|NCGC00167509-01|UNII-ZA38L5WD1K|2-(1-Piperidino)-ethyl benzilate ethylbromide|Panpurol (Show More⌵

Canonical SMILES:  CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1.[Br-]

Standard InChI:  InChI=1S/C23H30NO3.BrH/c1-2-24(16-10-5-11-17-24)18-19-27-22(25)23(26,20-12-6-3-7-13-20)21-14-8-4-9-15-21;/h3-4,6-9,12-15,26H,2,5,10-11,16-19H2,1H3;1H/q+1;/p-1

Standard InChI Key:  VPUGSHLBERYQGC-UHFFFAOYSA-M

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: 368.50

Molecular Weight (Monoisotopic): 368.2220

AlogP: 3.49

#Rotatable Bonds: 7

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.05

CX Basic pKa:

CX LogP: -0.23

CX LogD: -0.23

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -0.17

References

1. Scott S. Auerbach, DrugMatrix¨ and ToxFX¨ Coordinator National Toxicology Program. DrugMatrix in vitro pharmacology data, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(2):

• PubChem BioAssays
• DrugMatrix