4,5-Dihydro-1H-benzo[d]azepin-2(3H)-one

4,5-Dihydro-1H-benzo[d]azepin-2(3H)-one

Cat. No.: PI15987505

Product Details Other Identifiers Computed Properties
CAS 15987-50-5
Purity 95%
Molecular Formula C10H11NO
Molecular Weight 161.20
Molar Refractivity 50.79
Pubchem ID 204232
InChI Key GYIYVTGAOWHWRI-UHFFFAOYSA-N
MDL Number MFCD00456134
Hydrogen Bond Donor Count 1.0
Hydrogen Bond Acceptor Count 1.0
Rotatable Bond Count 0
Topological Polar Surface Area 29.1 Ų
Heavy Atom Count 12
Aromatic Heavy Atoms Number 6
Fraction Csp3 0.3
Log Po/w (iLOGP) 1.6
Log Po/w (XLOGP3) 1.17
Log Po/w (WLOGP) 0.52
Log Po/w (MLOGP) 1.49
Log Po/w (SILICOS-IT) 2.37
Consensus Log Po/w 1.43
GI Absorption High
BBB Permeant Yes
P-gp Substrate No
CYP1A2Inhibitor No
CYP2C19Inhibitor No
CYP2C9Inhibitor No
CYP2D6Inhibitor No
CYP3A4Inhibitor No
Log Kp (Skin Permeation) -6.45 cm/s
Lipinski 0.0
Ghose None
Veber 0.0
Egan 0.0
Muegge 1.0
Bioavailability Score 0.55
PAINS 0.0 alert
Brenk 0.0 alert
Leadlikeness 1.0
Synthetic Accessibility 1.63

* Our products are for research use only.

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