2-Hexylthiophene

Introduction

CAS No. :	18794-77-9	MDL No. :	MFCD00022535
Formula :	C10H16S	Boiling Point :	-
Linear Structure Formula :	(C6H13)C4H3S	InChI Key :	QZVHYFUVMQIGGM-UHFFFAOYSA-N
M.W :	168.30	Pubchem ID :	87793
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.32
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	4.42
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0356 mg/ml ; 0.000212 mol/l
Class :	Soluble
Log S (Ali) :	-4.73
Solubility :	0.00313 mg/ml ; 0.0000186 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0143 mg/ml ; 0.0000851 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319-H413	Packing Group:	N/A
GHS Pictogram:

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