2-Bromo-3-decylthiophene

Introduction

CAS No. :	144012-09-9	MDL No. :	MFCD16619251
Formula :	C14H23BrS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YCWPDFSNGOICAB-UHFFFAOYSA-N
M.W :	303.30	Pubchem ID :	46911875
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	80.25
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
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) :	-2.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.13
Log Po/w (XLOGP3) :	7.76
Log Po/w (WLOGP) :	6.19
Log Po/w (MLOGP) :	4.98
Log Po/w (SILICOS-IT) :	6.86
Consensus Log Po/w :	5.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.25
Solubility :	0.000172 mg/ml ; 0.000000567 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.2
Solubility :	0.00000193 mg/ml ; 0.0000000064 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.54
Solubility :	0.0000883 mg/ml ; 0.000000291 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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