2-Bromo-5-hexylthiophene

Introduction

CAS No. :	211737-28-9	MDL No. :	MFCD10000906
Formula :	C10H15BrS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSIYDKGTGHFTFW-UHFFFAOYSA-N
M.W :	247.20	Pubchem ID :	10562418
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) :	-3.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	5.44
Log Po/w (WLOGP) :	4.63
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	5.3
Consensus Log Po/w :	4.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00412 mg/ml ; 0.0000167 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.79
Solubility :	0.000402 mg/ml ; 0.00000162 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 :	2.68

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338	UN#:	2922
Hazard Statements:	H301-H318-H413	Packing Group:	Ⅲ
GHS Pictogram:

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