2-Bromo-3-hexylthiophene

Introduction

CAS No. :	69249-61-2	MDL No. :	MFCD09907959
Formula :	C10H15BrS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQJNXCHDODCAJF-UHFFFAOYSA-N
M.W :	247.20	Pubchem ID :	10960141
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	61.02
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) :	-3.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	5.59
Log Po/w (WLOGP) :	4.63
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	5.3
Consensus Log Po/w :	4.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.87
Solubility :	0.00331 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.94
Solubility :	0.000281 mg/ml ; 0.00000114 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00287 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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