5-Chloro-2,3-dimethylpyrido[3,4-b]pyrazine

Introduction

CAS No. :	384844-04-6	MDL No. :	MFCD00840366
Formula :	C9H8ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEHGKUBKQVDTSV-UHFFFAOYSA-N
M.W :	193.63	Pubchem ID :	12038529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.27
TPSA :	38.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.302 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.896 mg/ml ; 0.00462 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.00865 mg/ml ; 0.0000447 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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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