13679-73-7 1-(4-Methylthiophen-2-yl)ethanone

Introduction

CAS No. :	13679-73-7	MDL No. :	MFCD00027395
Formula :	C7H8OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NFZNHUNPIJPRMP-UHFFFAOYSA-N
M.W :	140.20	Pubchem ID :	83654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.48
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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.7 mg/ml ; 0.00499 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.389 mg/ml ; 0.00277 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.609 mg/ml ; 0.00435 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H317-H319	Packing Group:
GHS Pictogram:

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