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

Introduction

CAS No. :	936637-97-7	MDL No. :	MFCD16987698
Formula :	C10H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHPBXOYVKDTSQN-UHFFFAOYSA-N
M.W :	204.18	Pubchem ID :	82396726
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.86
TPSA :	60.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	5.23 mg/ml ; 0.0256 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	12.3 mg/ml ; 0.0603 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.56 mg/ml ; 0.00766 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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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