4-(2-(2-(Dimethylamino)-2-oxoethoxy)-2-oxoethyl)phenyl 4-guanidinobenzoate methanesulfonate

Introduction

CAS No. :	59721-29-8	MDL No. :	MFCD00941410
Formula :	C21H26N4O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSEKIHNIDBATFG-UHFFFAOYSA-N
M.W :	494.52	Pubchem ID :	5284360
Synonyms :	Camostat mesilate;FOY305;Foipan;Camostat (mesylate);FOY-S980	Chemical Name :	4-(2-(2-(Dimethylamino)-2-oxoethoxy)-2-oxoethyl)phenyl 4-guanidinobenzoate methanesulfonate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	124.29
TPSA :	197.56 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.932 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0337 mg/ml ; 0.0000681 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.00666 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.34

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine