Ethyl 4-((6-guanidinohexanoyl)oxy)benzoate methanesulfonate

Introduction

CAS No. :	56974-61-9	MDL No. :	MFCD00210299
Formula :	C17H27N3O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNTNDFLIKUKKOC-UHFFFAOYSA-N
M.W :	417.48	Pubchem ID :	6604561
Synonyms :	FOY;Gabexate (mesylate)	Chemical Name :	Ethyl 4-((6-guanidinohexanoyl)oxy)benzoate methanesulfonate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	12
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	104.62
TPSA :	177.25 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.98 mg/ml ; 0.00474 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0299 mg/ml ; 0.0000716 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.0184 mg/ml ; 0.0000441 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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