Methyl 5-bromo-1-methyl-1H-pyrrole-2-carboxylate

Introduction

CAS No. :	1196-07-2	MDL No. :	MFCD19703858
Formula :	C7H8BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NMJMIZMIPRJDDV-UHFFFAOYSA-N
M.W :	218.05	Pubchem ID :	22350505
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.67
TPSA :	31.23 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.581 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.55 mg/ml ; 0.00712 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.71 mg/ml ; 0.00785 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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