tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate

Cat. No.: PI877399741

Product Details Other Identifiers Computed Properties

CAS	877399-74-1
Purity	98%
Molecular Formula	C19H32BN3O4
Molecular Weight	377.29
Molar Refractivity	109.64

Pubchem ID	45480279
InChI Key	QSQWENQPOSRWLP-UHFFFAOYSA-N
MDL Number	MFCD11112131

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	5
Topological Polar Surface Area	65.82 Å²
Heavy Atom Count	27
Aromatic Heavy Atoms Number	5
Fraction Csp3	0.79
Log Po/w (iLOGP)	0.0
Log Po/w (XLOGP3)	2.56
Log Po/w (WLOGP)	2.37
Log Po/w (MLOGP)	1.31
Log Po/w (SILICOS-IT)	0.74
Consensus Log Po/w	1.4
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-6.78 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	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	3.8

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