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

Cat. No.: PI1146629755

Product Details Other Identifiers Computed Properties

CAS	1146629-75-5
Purity	97%
Molecular Formula	C12H14ClN3O2
Molecular Weight	267.71
Molar Refractivity	68.86

Pubchem ID	57868847
InChI Key	DTPDTZKIIYSQPO-UHFFFAOYSA-N
MDL Number	MFCD29060065

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	4.0
Rotatable Bond Count	4
Topological Polar Surface Area	57.01 Å²
Heavy Atom Count	18
Aromatic Heavy Atoms Number	9
Fraction Csp3	0.42
Log Po/w (iLOGP)	2.91
Log Po/w (XLOGP3)	2.9
Log Po/w (WLOGP)	2.48
Log Po/w (MLOGP)	1.62
Log Po/w (SILICOS-IT)	2.0
Consensus Log Po/w	2.38
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.87 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	2.23

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