Methyl 3,5-diamino-6-chloropyrazine-2-carboxylate

Introduction

CAS No. :	1458-01-1	MDL No. :	MFCD01928388
Formula :	C6H7ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KOOBYHRLTYIPTH-UHFFFAOYSA-N
M.W :	202.60	Pubchem ID :	73827
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.13
TPSA :	104.12 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	3.19 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (Ali) :	-2.56
Solubility :	0.561 mg/ml ; 0.00277 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	4.72 mg/ml ; 0.0233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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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