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)-
Structure
3D MOL 2D MOL
#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
CHEMBL135012
CAS Number
34915-68-9
VARIDT ID
DR01514
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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