3-(2-Ethylhexyl)thiophene

Introduction

CAS No. :	121134-38-1	MDL No. :	MFCD02260336
Formula :	C12H20S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HWMQCIZYXLAJKM-UHFFFAOYSA-N
M.W :	196.35	Pubchem ID :	14419543
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.93
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	5.36
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	5.2
Consensus Log Po/w :	4.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.00934 mg/ml ; 0.0000476 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.71
Solubility :	0.000386 mg/ml ; 0.00000197 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.00597 mg/ml ; 0.0000304 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H315	Packing Group:
GHS Pictogram:

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