Methyl 5-bromo-1H-pyrrole-3-carboxylate

Introduction

CAS No. :	16420-39-6	MDL No. :	MFCD09841652
Formula :	C6H6BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFBMRYPQVXPYQB-UHFFFAOYSA-N
M.W :	204.02	Pubchem ID :	23271158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.77
TPSA :	42.09 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.923 mg/ml ; 0.00452 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.68 mg/ml ; 0.00822 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.586 mg/ml ; 0.00287 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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

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