22821-76-7 4-(Methylsulfonyl)benzonitrile

Introduction

CAS No. :	22821-76-7	MDL No. :	MFCD00216489
Formula :	C8H7NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FARXIDYHJAANGP-UHFFFAOYSA-N
M.W :	181.21	Pubchem ID :	519981
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.25
TPSA :	66.31 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.65 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	2.4 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.291 mg/ml ; 0.0016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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