2-Chloroethyl p-toluenesulfonate

Introduction

CAS No. :	80-41-1	MDL No. :	MFCD00000970
Formula :	C9H11ClO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZXNMIUJDTOMBPV-UHFFFAOYSA-N
M.W :	234.70	Pubchem ID :	6639
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.19
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.554 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.423 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0307 mg/ml ; 0.000131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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

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