2,3-Bis(chloromethyl)pyrazine

Introduction

CAS No. :	51043-75-5	MDL No. :	MFCD15144504
Formula :	C6H6Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ISMYJOYXMZNZFH-UHFFFAOYSA-N
M.W :	177.03	Pubchem ID :	13221026
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.56
TPSA :	25.78 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.0 mg/ml ; 0.0226 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	31.7 mg/ml ; 0.179 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0361 mg/ml ; 0.000204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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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