2-((tert-Butoxycarbonyl)amino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Introduction

CAS No. :	1383056-73-2	MDL No. :	MFCD22393668
Formula :	C12H14N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YJHHNBKLVFDPJO-UHFFFAOYSA-N
M.W :	278.26	Pubchem ID :	66851504
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.19
TPSA :	105.82 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	1.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	1.14 mg/ml ; 0.0041 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.21 mg/ml ; 0.000754 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	2.56 mg/ml ; 0.00918 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.77

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

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