67451-81-4 3-(Morpholinomethyl)benzoic acid

Introduction

CAS No. :	67451-81-4	MDL No. :	MFCD05841588
Formula :	C12H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LZLRLAYVCUNAEX-UHFFFAOYSA-N
M.W :	221.25	Pubchem ID :	7152692
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 :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	-2.18
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	0.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.08
Solubility :	267.0 mg/ml ; 1.21 mol/l
Class :	Highly soluble
Log S (Ali) :	1.67
Solubility :	10200.0 mg/ml ; 46.3 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 :	1.68

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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