1-(Pyrazin-2-yl)-1H-pyrazole-4-carbaldehyde

Introduction

CAS No. :	1314975-68-2	MDL No. :	MFCD08669926
Formula :	C8H6N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNNVETIORKXOFC-UHFFFAOYSA-N
M.W :	174.16	Pubchem ID :	53422232
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.54
TPSA :	60.67 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) :	-7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	-0.45
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	12.9 mg/ml ; 0.0741 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	76.3 mg/ml ; 0.438 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.3 mg/ml ; 0.00746 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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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