5-Bromo-1H-benzo[d][1,3]oxazine-2,4-dione

5-Bromo-1H-benzo[d][1,3]oxazine-2,4-dione

Cat. No.: PI77603453

Product Details Other Identifiers Computed Properties
CAS 77603-45-3
Purity 95%
Molecular Formula C8H4BrNO3
Molecular Weight 242.03
Molar Refractivity 50.8
Pubchem ID 10752644
InChI Key YELXVMUMHRDCKE-UHFFFAOYSA-N
MDL Number MFCD15526667
Hydrogen Bond Donor Count 1.0
Hydrogen Bond Acceptor Count 3.0
Rotatable Bond Count 0
Topological Polar Surface Area 63.07 Ų
Heavy Atom Count 13
Aromatic Heavy Atoms Number 10
Fraction Csp3 0.0
Log Po/w (iLOGP) 1.15
Log Po/w (XLOGP3) 1.71
Log Po/w (WLOGP) 1.24
Log Po/w (MLOGP) 1.75
Log Po/w (SILICOS-IT) 2.74
Consensus Log Po/w 1.72
GI Absorption High
BBB Permeant Yes
P-gp Substrate No
CYP1A2Inhibitor Yes
CYP2C19Inhibitor No
CYP2C9Inhibitor No
CYP2D6Inhibitor No
CYP3A4Inhibitor No
Log Kp (Skin Permeation) -6.56 cm/s
Lipinski 0.0
Ghose None
Veber 0.0
Egan 0.0
Muegge 0.0
Bioavailability Score 0.55
PAINS 0.0 alert
Brenk 0.0 alert
Leadlikeness 1.0
Synthetic Accessibility 2.72

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