p-Toluenesulfonylacetonitrile

Introduction

CAS No. :	5697-44-9	MDL No. :	MFCD00039487
Formula :	C9H9NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBNNLJMGPASZPD-UHFFFAOYSA-N
M.W :	195.24	Pubchem ID :	79776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.06
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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.6 mg/ml ; 0.00822 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.972 mg/ml ; 0.00498 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.122 mg/ml ; 0.000625 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P403+P233-P405-P501	UN#:	3439
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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