Bz-Arg-OEt.HCl

Introduction

CAS No. :	2645-08-1	MDL No. :	MFCD00012579
Formula :	C15H23ClN4O3	Boiling Point :	-
Linear Structure Formula :	NH2C(NH)NH(CH2)3CH(NHCOC6H5)C(O)OC2H5·HCl	InChI Key :	HIXDELXKSSLIKB-YDALLXLXSA-N
M.W :	342.82	Pubchem ID :	2723604
Synonyms :	N-Benzoyl-L-arginine ethyl ester hydrochloride;BAEE;NSC 86159;Bz-Arg-OEt;N-α-Benzoyl-L-Arginine ethyl ester (hydrochloride)	Chemical Name :	Bz-Arg-OEt.HCl

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	90.44
TPSA :	117.3 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.84 mg/ml ; 0.00245 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.038 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0418 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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