4-(4-Bromothiazol-2-yl)morpholine

Introduction

CAS No. :	1017781-60-0	MDL No. :	MFCD09607696
Formula :	C7H9BrN2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPFAGXZWVZAYCS-UHFFFAOYSA-N
M.W :	249.13	Pubchem ID :	43811042
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.54
TPSA :	53.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.296 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.382 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	1.14 mg/ml ; 0.00459 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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