2-(Methylsulfonyl)acetonitrile

Introduction

CAS No. :	2274-42-2	MDL No. :	MFCD00014743
Formula :	C3H5NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FOTRKCAZUSJCQD-UHFFFAOYSA-N
M.W :	119.14	Pubchem ID :	75283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.25
TPSA :	66.31 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) :	-8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.27
Log Po/w (XLOGP3) :	-1.42
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	-1.05
Log Po/w (SILICOS-IT) :	-0.41
Consensus Log Po/w :	-0.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.38
Solubility :	287.0 mg/ml ; 2.41 mol/l
Class :	Highly soluble
Log S (Ali) :	0.53
Solubility :	404.0 mg/ml ; 3.39 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	27.7 mg/ml ; 0.233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine