4-Chloro-N-(2-morpholinoethyl)benzamide

Introduction

CAS No. :	71320-77-9	MDL No. :	MFCD00865388
Formula :	C13H17ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHXISWVBGDMDLQ-UHFFFAOYSA-N
M.W :	268.74	Pubchem ID :	4235
Synonyms :	Ro111163	Chemical Name :	4-Chloro-N-(2-morpholinoethyl)benzamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.27
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.17 mg/ml ; 0.00435 mol/l
Class :	Soluble
Log S (Ali) :	-1.97
Solubility :	2.88 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0263 mg/ml ; 0.0000977 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1759
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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