Methyl 4-bromo-5-(difluoromethyl)thiophene-2-carboxylate

Introduction

CAS No. :	1207557-47-8	MDL No. :	MFCD22200335
Formula :	C7H5BrF2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SYAUEMYKGPPNQA-UHFFFAOYSA-N
M.W :	271.08	Pubchem ID :	58386009
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.37
TPSA :	54.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0704 mg/ml ; 0.00026 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0301 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.17 mg/ml ; 0.000627 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:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine