2,5-Dibromo-3-butylthiophene

Introduction

CAS No. :	116971-10-9	MDL No. :	MFCD00672012
Formula :	C8H10Br2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YRSQCQUZWSQKKU-UHFFFAOYSA-N
M.W :	298.04	Pubchem ID :	600361
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.11
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) :	-4.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	5.53
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	4.05
Log Po/w (SILICOS-IT) :	5.27
Consensus Log Po/w :	4.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.31
Solubility :	0.00146 mg/ml ; 0.0000049 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.88
Solubility :	0.00039 mg/ml ; 0.00000131 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00325 mg/ml ; 0.0000109 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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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