5-(Piperazin-1-ylsulfonyl)isoquinoline

Introduction

CAS No. :	84468-24-6	MDL No. :	MFCD00209852
Formula :	C13H15N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPTYCYWTFGTCCG-UHFFFAOYSA-N
M.W :	277.34	Pubchem ID :	3545
Synonyms :		Chemical Name :	5-(Piperazin-1-ylsulfonyl)isoquinoline

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.31
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.67
TPSA :	70.68 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 :	Yes
Log Kp (skin permeation) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.8 mg/ml ; 0.00648 mol/l
Class :	Soluble
Log S (Ali) :	-1.65
Solubility :	6.24 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.021 mg/ml ; 0.0000757 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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