3-Amino-5-bromopyridine-4-thiol

Introduction

CAS No. :	98027-31-7	MDL No. :	MFCD24624457
Formula :	C5H5BrN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CFBPRRCXNFMDFQ-UHFFFAOYSA-N
M.W :	205.08	Pubchem ID :	21560646
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.59
TPSA :	77.71 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.18 mg/ml ; 0.00574 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.2 mg/ml ; 0.00587 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.476 mg/ml ; 0.00232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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