1-(4,5-Dihydro-1H-1,5-methanobenzo[d]azepin-3(2H)-yl)-2,2,2-trifluoroethanone

1-(4,5-Dihydro-1H-1,5-methanobenzo[d]azepin-3(2H)-yl)-2,2,2-trifluoroethanone

Cat. No.: PI230615517

Product Details Other Identifiers Computed Properties
CAS 230615-51-7
Purity 97%
Molecular Formula C13H12F3NO
Molecular Weight 255.24
Molar Refractivity 63.38
Pubchem ID 21864732
InChI Key LMOTUASGGOAXPT-UHFFFAOYSA-N
MDL Number MFCD11042282
Hydrogen Bond Donor Count 0.0
Hydrogen Bond Acceptor Count 4.0
Rotatable Bond Count 2
Topological Polar Surface Area 20.31 Ų
Heavy Atom Count 18
Aromatic Heavy Atoms Number 6
Fraction Csp3 0.46
Log Po/w (iLOGP) 2.31
Log Po/w (XLOGP3) 2.55
Log Po/w (WLOGP) 3.54
Log Po/w (MLOGP) 2.72
Log Po/w (SILICOS-IT) 2.75
Consensus Log Po/w 2.77
GI Absorption High
BBB Permeant Yes
P-gp Substrate No
CYP1A2Inhibitor No
CYP2C19Inhibitor No
CYP2C9Inhibitor No
CYP2D6Inhibitor Yes
CYP3A4Inhibitor No
Log Kp (Skin Permeation) -6.05 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 0.0
Synthetic Accessibility 2.61

* Our products are for research use only.

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