19542-67-7 (E)-3-Tosylacrylonitrile

Introduction

CAS No. :	19542-67-7	MDL No. :	MFCD00712162
Formula :	C10H9NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOEWDSDBFRHVAP-KRXBUXKQSA-N
M.W :	207.25	Pubchem ID :	5353431
Synonyms :		Chemical Name :	(E)-3-Tosylacrylonitrile

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.39
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.37 mg/ml ; 0.00661 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.872 mg/ml ; 0.00421 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.266 mg/ml ; 0.00128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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