5-Bromoisothiazole

Introduction

CAS No. :	54390-97-5	MDL No. :	MFCD11110322
Formula :	C3H2BrNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNONRNKAYRHZDJ-UHFFFAOYSA-N
M.W :	164.02	Pubchem ID :	12631174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.81
TPSA :	41.13 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	1.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.299 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.518 mg/ml ; 0.00316 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.2 mg/ml ; 0.00729 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P280-P303+P361+P353-P305+P351+P338-P370+P378-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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