Methyl 5-(bromomethyl)thiophene-2-carboxylate

Introduction

CAS No. :	108499-32-7	MDL No. :	MFCD09834150
Formula :	C7H7BrO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFOPHLFSDVVYGB-UHFFFAOYSA-N
M.W :	235.10	Pubchem ID :	11424851
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.43
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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.273 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.16 mg/ml ; 0.000682 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.231 mg/ml ; 0.000984 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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