3-Amino-5-bromopyridin-4-ol

Introduction

CAS No. :	101084-20-2	MDL No. :	MFCD08692340
Formula :	C5H5BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DMZVRJHJGBNINH-UHFFFAOYSA-N
M.W :	189.01	Pubchem ID :	21560634
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.36
TPSA :	59.14 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.82 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	9.0 mg/ml ; 0.0476 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.15 mg/ml ; 0.0114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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

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