6-Chloro-1,2,3,4-tetrahydropyrido[2,3-b]pyrazine

Introduction

CAS No. :	1210129-64-8	MDL No. :	MFCD08062760
Formula :	C7H8ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CGLFWSRMJVZEGU-UHFFFAOYSA-N
M.W :	169.61	Pubchem ID :	45790040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.61
TPSA :	36.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.554 mg/ml ; 0.00327 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.873 mg/ml ; 0.00515 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.0872 mg/ml ; 0.000514 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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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