40412-06-4 2-(Thiophen-2-yl)ethyl 4-methylbenzenesulfonate

Introduction

CAS No. :	40412-06-4	MDL No. :	MFCD05150366
Formula :	C13H14O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLPRKWVEMYDPAU-UHFFFAOYSA-N
M.W :	282.38	Pubchem ID :	3682034
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.23
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.76
TPSA :	79.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0497 mg/ml ; 0.000176 mol/l
Class :	Soluble
Log S (Ali) :	-4.59
Solubility :	0.00721 mg/ml ; 0.0000255 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00256 mg/ml ; 0.00000908 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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