2-Bromo-3-dodecylthiophene

Introduction

CAS No. :	139100-06-4	MDL No. :	MFCD10000891
Formula :	C16H27BrS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IMILVTHOOISGRW-UHFFFAOYSA-N
M.W :	331.36	Pubchem ID :	10426816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.75
Num. rotatable bonds :	11
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.86
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.68
Log Po/w (XLOGP3) :	8.84
Log Po/w (WLOGP) :	6.97
Log Po/w (MLOGP) :	5.46
Log Po/w (SILICOS-IT) :	7.68
Consensus Log Po/w :	6.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.94
Solubility :	0.0000378 mg/ml ; 0.000000114 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.32
Solubility :	0.00000016 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.33
Solubility :	0.0000155 mg/ml ; 0.0000000468 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.45

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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