62642-62-0 4-(Morpholinomethyl)benzoic acid

Introduction

CAS No. :	62642-62-0	MDL No. :	MFCD01167722
Formula :	C12H15NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QYBXZYYECZFQRX-UHFFFAOYSA-N
M.W :	221.25	Pubchem ID :	703507
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) :	-8.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	-1.17
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	61.8 mg/ml ; 0.279 mol/l
Class :	Very soluble
Log S (Ali) :	0.62
Solubility :	918.0 mg/ml ; 4.15 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 :	1.51

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

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