2-Amino-3-benzyloxypyrazine

Introduction

CAS No. :	110223-15-9	MDL No. :	MFCD09838954
Formula :	C11H11N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKEQFJXWHGVJJU-UHFFFAOYSA-N
M.W :	201.23	Pubchem ID :	13900234
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.42
TPSA :	61.03 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.11 mg/ml ; 0.00554 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	1.56 mg/ml ; 0.00778 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.022 mg/ml ; 0.000109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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

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