N-(2-Aminoethyl)isoquinoline-5-sulfonamide hydrochloride

Introduction

CAS No. :	116970-50-4	MDL No. :	MFCD00083242
Formula :	C11H14ClN3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZAMCOVXWUOADQX-UHFFFAOYSA-N
M.W :	287.77	Pubchem ID :	3088099
Synonyms :		Chemical Name :	N-(2-Aminoethyl)isoquinoline-5-sulfonamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.12
TPSA :	93.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.26 mg/ml ; 0.00439 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.955 mg/ml ; 0.00332 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0212 mg/ml ; 0.0000736 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.29

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

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