(3-Amino-6-bromopyrazin-2-yl)methanol

Introduction

CAS No. :	1260880-59-8	MDL No. :	MFCD13193331
Formula :	C5H6BrN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWHROBJGQFGJRI-UHFFFAOYSA-N
M.W :	204.03	Pubchem ID :	71463737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.26
TPSA :	72.03 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	5.32 mg/ml ; 0.0261 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	12.0 mg/ml ; 0.0589 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.13 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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