3-Amino-5,6-dichloropyrazine-2-carboxylic acid

Introduction

CAS No. :	4853-52-5	MDL No. :	MFCD16657584
Formula :	C5H3Cl2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFOUSHWZVOIJKK-UHFFFAOYSA-N
M.W :	208.00	Pubchem ID :	343271
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	43.42
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	-0.14
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.588 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.115 mg/ml ; 0.000551 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.58 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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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