1-(4-Chlorothiophen-2-yl)ethanone

Introduction

CAS No. :	34730-20-6	MDL No. :	MFCD00082791
Formula :	C6H5ClOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKESGQASARHBDC-UHFFFAOYSA-N
M.W :	160.62	Pubchem ID :	11105655
Synonyms :		Chemical Name :	1-(4-Chlorothiophen-2-yl)ethanone

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.52
TPSA :	45.31 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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.405 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.233 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.397 mg/ml ; 0.00247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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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