2,5-Dibromothiophene-3-carboxylic acid

Introduction

CAS No. :	7311-70-8	MDL No. :	MFCD08445656
Formula :	C5H2Br2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PZBUYFPAASJYSI-UHFFFAOYSA-N
M.W :	285.94	Pubchem ID :	268907
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 :	46.68
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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0344 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (Ali) :	-4.23
Solubility :	0.0169 mg/ml ; 0.0000592 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.52 mg/ml ; 0.00182 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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