Dimethyl pyrazolo[1,5-a]pyridine-3,5-dicarboxylate

Introduction

CAS No. :	99446-50-1	MDL No. :	MFCD20528905
Formula :	C11H10N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AKTLRCRBYHVTOK-UHFFFAOYSA-N
M.W :	234.21	Pubchem ID :	86142314
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.75
TPSA :	69.9 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.92 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	3.56 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.33 mg/ml ; 0.00568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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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