56413-95-7 5,6-Dichloropyrazine-2,3-dicarbonitrile

Introduction

CAS No. :	56413-95-7	MDL No. :	MFCD00191419
Formula :	C6Cl2N4	Boiling Point :	-
Linear Structure Formula :	(CN)2C4N2Cl2	InChI Key :	QUFXYBKGILUJHS-UHFFFAOYSA-N
M.W :	199.00	Pubchem ID :	607820
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.48
TPSA :	73.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.519 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.213 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.173 mg/ml ; 0.000867 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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