1209646-17-2 5-(4-(tert-Butoxycarbonyl)piperazin-1-yl)pyrazine-2-carboxylic acid

Introduction

CAS No. :	1209646-17-2	MDL No. :	MFCD12923092
Formula :	C14H20N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANDWAJHNYJXSJC-UHFFFAOYSA-N
M.W :	308.33	Pubchem ID :	45789761
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.19
TPSA :	95.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	2.44 mg/ml ; 0.0079 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	1.37 mg/ml ; 0.00444 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	6.25 mg/ml ; 0.0203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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