7-Chloro-4-(4-((2,4-dinitrophenyl)sulfonyl)piperazin-1-yl)quinoline

Introduction

CAS No. :	1624602-30-7	MDL No. :	MFCD28502093
Formula :	C19H16ClN5O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDQVZPPIHADUOO-UHFFFAOYSA-N
M.W :	477.88	Pubchem ID :	73442847
Synonyms :		Chemical Name :	7-Chloro-4-(4-((2,4-dinitrophenyl)sulfonyl)piperazin-1-yl)quinoline

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.21
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	128.47
TPSA :	153.53 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	-1.9
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.87
Solubility :	0.00642 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.12
Solubility :	0.000365 mg/ml ; 0.000000764 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00341 mg/ml ; 0.00000714 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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