4-Amino-5-chloro-2-ethoxy-N-((4-(4-fluorobenzyl)morpholin-2-yl)methyl)benzamide 2-hydroxypropane-1,2

Introduction

CAS No. :	112885-42-4	MDL No. :	MFCD01666680
Formula :	C27H33ClFN3O10	Boiling Point :	-
Linear Structure Formula :	C21H25ClFN3O3·C6H8O7	InChI Key :	HUZTYZBFZKRPFG-UHFFFAOYSA-N
M.W :	614.02	Pubchem ID :	119583
Synonyms :	AS-4370 citrate;TAK-370 citrate;Mosapride (citrate);Gasmotin;AS-4370;TAK-370	Chemical Name :	4-Amino-5-chloro-2-ethoxy-N-((4-(4-fluorobenzyl)morpholin-2-yl)methyl)benzamide 2-hydroxypropane-1,2,3-tricarboxylate

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.41
Num. rotatable bonds :	13
Num. H-bond acceptors :	12.0
Num. H-bond donors :	6.0
Molar Refractivity :	151.88
TPSA :	208.95 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-11.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	-1.48
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	1.48

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	5.25 mg/ml ; 0.00855 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	2.43 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.65
Solubility :	0.000137 mg/ml ; 0.000000223 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.42

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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