6-Carbamimidoylnaphthalen-2-yl 4-guanidinobenzoate dimethanesulfonate

Introduction

CAS No. :	82956-11-4	MDL No. :	MFCD00941430
Formula :	C21H25N5O8S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SRXKIZXIRHMPFW-UHFFFAOYSA-N
M.W :	539.58	Pubchem ID :	5311180
Synonyms :	FUT-175;Nafamostat (mesylate);Nafamastat;Coahibitor;Nafamostat mesilate	Chemical Name :	6-Carbamimidoylnaphthalen-2-yl 4-guanidinobenzoate dimethanesulfonate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.1
Num. rotatable bonds :	6
Num. H-bond acceptors :	10.0
Num. H-bond donors :	7.0
Molar Refractivity :	137.13
TPSA :	263.57 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.74

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.211 mg/ml ; 0.000391 mol/l
Class :	Soluble
Log S (Ali) :	-5.56
Solubility :	0.00147 mg/ml ; 0.00000273 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.000933 mg/ml ; 0.00000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

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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