3-Amino-N-carbamimidoyl-6-chloro-5-(ethyl(isopropyl)amino)pyrazine-2-carboxamide

Introduction

CAS No. :	1154-25-2	MDL No. :	MFCD00151710
Formula :	C11H18ClN7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	299.76	Pubchem ID :	-
Synonyms :	L593754;MH 12-43;5-(N-ethyl-N-isopropyl)-Amiloride;Ethylisopropylamiloride	Chemical Name :	3-Amino-N-carbamimidoyl-6-chloro-5-(ethyl(isopropyl)amino)pyrazine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	79.37
TPSA :	134.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	1.05 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0376 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.778 mg/ml ; 0.00259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.13

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

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