5-Bromo-3-chlorothiophene-2-carboxylic acid

Introduction

CAS No. :	842135-76-6	MDL No. :	MFCD22380014
Formula :	C5H2BrClO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUUPWFRCVBAIKZ-UHFFFAOYSA-N
M.W :	241.49	Pubchem ID :	66570499
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.99
TPSA :	65.54 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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0606 mg/ml ; 0.000251 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0169 mg/ml ; 0.00007 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.738 mg/ml ; 0.00305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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