Details of the Drug

General Information of Drug (ID: DMT4532)

• Drug Name: Bunitrolol
• Synonyms: Bunitrolol; 2-(3-(tert-Butylamino)-2-hydroxypropoxy)benzonitrile; Bunitrolol [INN]; Stresson; Bunitrololum [INN-Latin]; KO-1366; Bunitrolol HCl; BRN 2374567; 2-Nitrilo-N-tert-butylphenoxypropanolamine; Koe 1366; o-(3-(tert-Butylamino)-2-hydroxypropoxy)benzonitrile; 2-Propanol, 3-(tert-butylamino)-1-(m-cyanophenoxy)-; (RS)-2-(3-(tert-Butylamino)-2-hydroxypropoxy)benzonitril; 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile; Bunitrololum; BENZONITRILE, o-(3-(tert-BUTYLAMINO)-2-HYDROXYPROPOXY)-
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 248.32
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C14H20N2O2
  IUPAC Name: 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
  Canonical SMILES: CC(C)(C)NCC(COC1=CC=CC=C1C#N)O
  InChI: InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3
  InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2473
  ChEBI ID: CHEBI:135012
  CAS Number: 34915-68-9
  VARIDT ID: DR01514

Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[1]

References

• [1] Contribution of P-glycoprotein to bunitrolol efflux across blood-brain barrier. Biopharm Drug Dispos. 1999 Mar;20(2):85-90.