Pyrazine-2-carboximidamide hydrochloride

Introduction

CAS No. :	138588-41-7	MDL No. :	MFCD05663360
Formula :	C5H7ClN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FCVKLVNLBIBCCU-UHFFFAOYSA-N
M.W :	158.59	Pubchem ID :	470895
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.15
TPSA :	75.65 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	-3.12
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	-0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	6.55 mg/ml ; 0.0413 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	5.75 mg/ml ; 0.0362 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	7.25 mg/ml ; 0.0457 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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

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