1-Methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazine

Introduction

CAS No. :	933733-84-7	MDL No. :	MFCD18427806
Formula :	C8H11N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNALDAQSFGQRIF-UHFFFAOYSA-N
M.W :	149.19	Pubchem ID :	58334024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.51
TPSA :	28.16 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	-0.01
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.14 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	8.33 mg/ml ; 0.0559 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.696 mg/ml ; 0.00467 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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