Pyridine-3-sulfonyl chloride

Introduction

CAS No. :	16133-25-8	MDL No. :	MFCD03452747
Formula :	C5H4ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	177.61	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.32
TPSA :	55.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	1.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.09 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	3.37 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.485 mg/ml ; 0.00273 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501	UN#:	3265
Hazard Statements:	H290-H314	Packing Group:	Ⅱ
GHS Pictogram:

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