tert-Butyl 4-((6-chloropyridazin-3-yl)sulfonyl)piperazine-1-carboxylate

Introduction

CAS No. :	2368870-27-1	MDL No. :	MFCD32069578
Formula :	C13H19ClN4O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MUZKIQSMMKQWNG-UHFFFAOYSA-N
M.W :	362.83	Pubchem ID :	139034944
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.81
TPSA :	101.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	1.02 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.794 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.54 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

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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