2,5-Dibromo-3-dodecylthiophene

Introduction

CAS No. :	148256-63-7	MDL No. :	MFCD00274315
Formula :	C16H26Br2S	Boiling Point :	-
Linear Structure Formula :	C4HSBr2(C12H25)	InChI Key :	ZIZGNWAMVWNAJT-UHFFFAOYSA-N
M.W :	410.25	Pubchem ID :	5072754
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
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 :	97.56
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.96
Log Po/w (XLOGP3) :	9.86
Log Po/w (WLOGP) :	7.74
Log Po/w (MLOGP) :	6.08
Log Po/w (SILICOS-IT) :	8.38
Consensus Log Po/w :	7.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.06
Solubility :	0.00000354 mg/ml ; 0.0000000086 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.38
Solubility :	0.0000000173 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.12
Solubility :	0.00000309 mg/ml ; 0.0000000075 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.78

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

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