5-Chloropyridine-2-sulfonyl chloride

Introduction

CAS No. :	885277-08-7	MDL No. :	MFCD06739113
Formula :	C5H3Cl2NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPHYQPBAPHPVAL-UHFFFAOYSA-N
M.W :	212.05	Pubchem ID :	44558098
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	42.33
TPSA :	55.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.473 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.504 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.137 mg/ml ; 0.000647 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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