2-(Chloromethyl)-5-methylpyrazine hydrochloride

Introduction

CAS No. :	128229-06-1	MDL No. :	MFCD17480419
Formula :	C6H8Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XCGNTLZPQQWVOK-UHFFFAOYSA-N
M.W :	179.05	Pubchem ID :	50988183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.73
TPSA :	25.78 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.09 mg/ml ; 0.00608 mol/l
Class :	Soluble
Log S (Ali) :	-1.56
Solubility :	4.98 mg/ml ; 0.0278 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.165 mg/ml ; 0.000923 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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