(S)-Methyl 3-(7-bromo-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)propanoate

Cat. No.: PI308242231

Product Details Other Identifiers Computed Properties

CAS	308242-23-1
Purity	97%
Molecular Formula	C18H16BrN3O3
Molecular Weight	402.24
Molar Refractivity	104.05

Pubchem ID	58780386
InChI Key	PITXBYGUVDYTBQ-HNNXBMFYSA-N

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	5
Topological Polar Surface Area	80.65 Å²
Heavy Atom Count	25
Aromatic Heavy Atoms Number	12
Fraction Csp3	0.22
Log Po/w (iLOGP)	2.81
Log Po/w (XLOGP3)	2.27
Log Po/w (WLOGP)	2.0
Log Po/w (MLOGP)	1.5
Log Po/w (SILICOS-IT)	3.95
Consensus Log Po/w	2.51
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-7.14 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	3.68

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