(4-(1H-Pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate

Cat. No.: PI1146629777

Product Details Other Identifiers Computed Properties

CAS	1146629-77-7
Purity	97%
Molecular Formula	C15H17N5O2
Molecular Weight	299.33
Molar Refractivity	81.43

Pubchem ID	57868869
InChI Key	CPGIWDOJHYCMRW-UHFFFAOYSA-N
MDL Number	MFCD28975987

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	5
Topological Polar Surface Area	85.69 Å²
Heavy Atom Count	22
Aromatic Heavy Atoms Number	14
Fraction Csp3	0.33
Log Po/w (iLOGP)	2.17
Log Po/w (XLOGP3)	1.89
Log Po/w (WLOGP)	2.22
Log Po/w (MLOGP)	0.88
Log Po/w (SILICOS-IT)	1.97
Consensus Log Po/w	1.83
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
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	0.0 alert
Leadlikeness	0.0
Synthetic Accessibility	2.66

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