1146629-77-7|(4-(1H-Pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate

Introduction

CAS No. :	1146629-77-7	MDL No. :	MFCD28975987
Formula :	C15H17N5O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CPGIWDOJHYCMRW-UHFFFAOYSA-N
M.W :	299.33	Pubchem ID :	57868869
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.43
TPSA :	85.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

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

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.281 mg/ml ; 0.000939 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.146 mg/ml ; 0.000488 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.013 mg/ml ; 0.0000435 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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