4121-22-6 5H-Pyrrolo[2,3-b]pyrazine-7-carbaldehyde

Introduction

CAS No. :	4121-22-6	MDL No. :	MFCD10697810
Formula :	C7H5N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZSSHQHTQKYNQL-UHFFFAOYSA-N
M.W :	147.13	Pubchem ID :	5383707
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.28
TPSA :	58.64 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	-0.21
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	10.2 mg/ml ; 0.0693 mol/l
Class :	Very soluble
Log S (Ali) :	-0.56
Solubility :	40.1 mg/ml ; 0.272 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.503 mg/ml ; 0.00342 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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