1-(Pyrazin-2-yl)urea

Introduction

CAS No. :	86525-14-6	MDL No. :	MFCD15146233
Formula :	C5H6N4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VRJZAXSEHHYIMD-UHFFFAOYSA-N
M.W :	138.13	Pubchem ID :	13033268
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.63
TPSA :	80.9 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 :	No
Log Kp (skin permeation) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.17
Log Po/w (XLOGP3) :	-0.6
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	-1.27
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	-0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.63
Solubility :	32.4 mg/ml ; 0.234 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	32.6 mg/ml ; 0.236 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	7.5 mg/ml ; 0.0543 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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