Methyl 5-bromo-4-chlorothiophene-2-carboxylate

Introduction

CAS No. :	2090967-58-9	MDL No. :	MFCD30067437
Formula :	C6H4BrClO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLVUUBLIWLTTFA-UHFFFAOYSA-N
M.W :	255.52	Pubchem ID :	119081483
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.31
TPSA :	54.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0409 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0138 mg/ml ; 0.0000542 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.156 mg/ml ; 0.00061 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.75

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

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