2-(Pyridin-2-ylsulfonyl)acetonitrile

Introduction

CAS No. :	170449-34-0	MDL No. :	MFCD00041443
Formula :	C7H6N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAKACXZDAJXBCI-UHFFFAOYSA-N
M.W :	182.20	Pubchem ID :	519355
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.89
TPSA :	79.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.51
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	8.33 mg/ml ; 0.0457 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	6.73 mg/ml ; 0.037 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.662 mg/ml ; 0.00363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	3439
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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