5-(Methylsulfonyl)nicotinonitrile

Introduction

CAS No. :	1780797-86-5	MDL No. :	MFCD30536550
Formula :	C7H6N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNFWZLQSDAVFGS-UHFFFAOYSA-N
M.W :	182.20	Pubchem ID :	23437001
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.05
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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	-0.19
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	12.8 mg/ml ; 0.0702 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	17.5 mg/ml ; 0.0961 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.688 mg/ml ; 0.00378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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