4-Chloro-N-(3-morpholinopropyl)benzamide

Introduction

CAS No. :	87940-60-1	MDL No. :	MFCD00495881
Formula :	C14H19ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YYFGRAGNYHYWEZ-UHFFFAOYSA-N
M.W :	282.77	Pubchem ID :	65659
Synonyms :	LIS 630;Befol	Chemical Name :	4-Chloro-N-(3-morpholinopropyl)benzamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.07
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.716 mg/ml ; 0.00253 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	1.28 mg/ml ; 0.00453 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.011 mg/ml ; 0.0000389 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.85

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

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