52197-12-3 5-Methylpyrazine-2,3-dicarbonitrile

Introduction

CAS No. :	52197-12-3	MDL No. :	MFCD00191635
Formula :	C7H4N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHYUBLSWHDYKAO-UHFFFAOYSA-N
M.W :	144.13	Pubchem ID :	300516
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.43
TPSA :	73.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	-1.69
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	6.9 mg/ml ; 0.0479 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	5.84 mg/ml ; 0.0405 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	0.935 mg/ml ; 0.00649 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-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	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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