3-Bromo-4-morpholinobenzoic acid

Introduction

CAS No. :	1131594-24-5	MDL No. :	MFCD11110891
Formula :	C11H12BrNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XPMSVZSWUDDSAW-UHFFFAOYSA-N
M.W :	286.12	Pubchem ID :	45072114
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.83
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.321 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.792 mg/ml ; 0.00277 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.449 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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