39204-49-4 Pyrazin-2-ylmethanamine hydrochloride

Introduction

CAS No. :	39204-49-4	MDL No. :	MFCD09878721
Formula :	C5H8ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FVGCPPSBZHDZPC-UHFFFAOYSA-N
M.W :	145.59	Pubchem ID :	21265794
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.67
TPSA :	51.8 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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.5
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-1.02
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	-0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	20.3 mg/ml ; 0.14 mol/l
Class :	Very soluble
Log S (Ali) :	-0.12
Solubility :	110.0 mg/ml ; 0.758 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	3.38 mg/ml ; 0.0232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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