3-(Phenylsulfonyl)-8-(piperazin-1-yl)quinoline

Introduction

CAS No. :	607742-69-8	MDL No. :	MFCD12828872
Formula :	C19H19N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJZFWROHYSMCMU-UHFFFAOYSA-N
M.W :	353.44	Pubchem ID :	11256720
Synonyms :	SB-742457;GSK-742457;RVT101. intepirdine.;RVT-101	Chemical Name :	3-(Phenylsulfonyl)-8-(piperazin-1-yl)quinoline

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.04
TPSA :	70.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0499 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0934 mg/ml ; 0.000264 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.6
Solubility :	0.0000892 mg/ml ; 0.000000252 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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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