3-Amino-6-chloropyrazine-2-carboxylic acid

Introduction

CAS No. :	2727-13-1	MDL No. :	MFCD10697761
Formula :	C5H4ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZEPSUWOCPVNMM-UHFFFAOYSA-N
M.W :	173.56	Pubchem ID :	12319185
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.41
TPSA :	89.1 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-0.76
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.99 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (Ali) :	-2.26
Solubility :	0.948 mg/ml ; 0.00546 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	9.13 mg/ml ; 0.0526 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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