3-Decylthiophene

Introduction

CAS No. :	65016-55-9	MDL No. :	MFCD00143180
Formula :	C14H24S	Boiling Point :	-
Linear Structure Formula :	(C10H21)C4H3S	InChI Key :	JAYBIBLZTQMCAY-UHFFFAOYSA-N
M.W :	224.41	Pubchem ID :	566842
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.71
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.55
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.87
Log Po/w (XLOGP3) :	7.15
Log Po/w (WLOGP) :	5.43
Log Po/w (MLOGP) :	4.33
Log Po/w (SILICOS-IT) :	6.16
Consensus Log Po/w :	5.39

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.000917 mg/ml ; 0.00000409 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.56
Solubility :	0.00000613 mg/ml ; 0.0000000273 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.000444 mg/ml ; 0.00000198 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.69

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

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