[3H]Ipratropium bromide

ID: ALA1201053

Chembl Id: CHEMBL1201053

PubChem CID: 11553369

Max Phase: Preclinical

Molecular Formula: C20H30BrNO3

Molecular Weight: 332.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-]

Standard InChI:  InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17-,18-,19?,21?;/m1./s1

Standard InChI Key:  LHLMOSXCXGLMMN-PSXMSZGTSA-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: 332.46

Molecular Weight (Monoisotopic): 332.2220

AlogP: 2.85

#Rotatable Bonds: 5

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:

CX Basic pKa:

CX LogP: -1.82

CX LogD: -1.82

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: 0.73

References

1. Nakanishi T, Haruta T, Shirasaka Y, Tamai I..  (2011)  Organic cation transporter-mediated renal secretion of ipratropium and tiotropium in rats and humans.,  39  (1): [PMID:20962061] [10.1124/dmd.110.035402]

Source

Source(1):

• Scientific Literature