3-Formylpyrazolo[1,5-a]pyridine-5-carbonitrile

Introduction

CAS No. :	1101120-05-1	MDL No. :	MFCD22067049
Formula :	C9H5N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AWKQMXSIHPOEGN-UHFFFAOYSA-N
M.W :	171.16	Pubchem ID :	25171436
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.29
TPSA :	58.16 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	5.43 mg/ml ; 0.0317 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	16.3 mg/ml ; 0.0951 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.31 mg/ml ; 0.00767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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