2-Methyl-3-morpholinobenzoic acid

Introduction

CAS No. :	886501-40-2	MDL No. :	MFCD06740122
Formula :	C12H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYRWDAQJCORHSV-UHFFFAOYSA-N
M.W :	221.25	Pubchem ID :	7148426
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.09
TPSA :	49.77 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.01 mg/ml ; 0.00457 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.35 mg/ml ; 0.00609 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.984 mg/ml ; 0.00445 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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