2-Morpholin-4-ylmethylbenzoic acid

Introduction

CAS No. :	868543-19-5	MDL No. :	MFCD06797774
Formula :	C12H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSEVULBAGRUOPS-UHFFFAOYSA-N
M.W :	221.25	Pubchem ID :	6484271
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.38
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	-1.37
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	82.6 mg/ml ; 0.373 mol/l
Class :	Very soluble
Log S (Ali) :	0.83
Solubility :	1480.0 mg/ml ; 6.69 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.946 mg/ml ; 0.00428 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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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