Methyl 5-chloropyrazolo[1,5-a]pyridine-3-carboxylate

Introduction

CAS No. :	1825395-08-1	MDL No. :	MFCD29044852
Formula :	C9H7ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VLYUPRNNFYDULI-UHFFFAOYSA-N
M.W :	210.62	Pubchem ID :	92042924
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.48
TPSA :	43.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.731 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	1.81 mg/ml ; 0.00861 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.346 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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