5-Bromoisothiazolo[3,4-b]pyridin-3-amine

Introduction

CAS No. :	1823368-22-4	MDL No. :	MFCD26939235
Formula :	C6H4BrN3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWJZKJHJNGWRNK-UHFFFAOYSA-N
M.W :	230.09	Pubchem ID :	121596120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.52
TPSA :	80.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.188 mg/ml ; 0.000817 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.134 mg/ml ; 0.000582 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.184 mg/ml ; 0.000798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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