4-Bromothiophene-3-carboxamide

Introduction

CAS No. :	100245-61-2	MDL No. :	MFCD17171292
Formula :	C5H4BrNOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BMZBDWPOBVGKSU-UHFFFAOYSA-N
M.W :	206.06	Pubchem ID :	18938139
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.11
TPSA :	71.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.3 mg/ml ; 0.00631 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.12 mg/ml ; 0.00545 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.58 mg/ml ; 0.00769 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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