2,5-Dibromo-3-decylthiophene

Introduction

CAS No. :	158956-23-1	MDL No. :	MFCD00274314
Formula :	C14H22Br2S	Boiling Point :	No data available
Linear Structure Formula :	C4HSBr2(C10H21)	InChI Key :	CQDSRZZKSUNTSB-UHFFFAOYSA-N
M.W :	382.20	Pubchem ID :	4218617
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	87.95
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) :	-2.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.35
Log Po/w (XLOGP3) :	8.78
Log Po/w (WLOGP) :	6.96
Log Po/w (MLOGP) :	5.61
Log Po/w (SILICOS-IT) :	7.57
Consensus Log Po/w :	6.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.36
Solubility :	0.0000165 mg/ml ; 0.0000000432 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.26
Solubility :	0.000000212 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.34
Solubility :	0.0000176 mg/ml ; 0.000000046 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.56

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

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