5-(tert-Butyl)pyrazine-2-carboxylic acid

Introduction

CAS No. :	242813-48-5	MDL No. :	MFCD20639242
Formula :	C9H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YGMCAXRLFSRQLP-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	58540070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.26
TPSA :	63.08 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.03 mg/ml ; 0.0057 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.403 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.05 mg/ml ; 0.00582 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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