2-Bromo-3-butylthiophene

Introduction

CAS No. :	145543-82-4	MDL No. :	MFCD16619253
Formula :	C8H11BrS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNBLITSBUDZSJW-UHFFFAOYSA-N
M.W :	219.14	Pubchem ID :	15354891
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	51.41
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) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0135 mg/ml ; 0.0000614 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.82
Solubility :	0.00328 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0164 mg/ml ; 0.0000746 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.62

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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