Methyl 2,5-dibromothiophene-3-carboxylate

Introduction

CAS No. :	89280-91-1	MDL No. :	N/A
Formula :	C6H4Br2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VAOITIHBHNKQKO-UHFFFAOYSA-N
M.W :	299.97	Pubchem ID :	71670511
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 :	51.0
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0233 mg/ml ; 0.0000778 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.33
Solubility :	0.0141 mg/ml ; 0.0000469 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.11 mg/ml ; 0.000366 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.74

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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