1196-90-3 Methyl 4-bromo-1-methyl-1H-pyrrole-2-carboxylate

Introduction

CAS No. :	1196-90-3	MDL No. :	MFCD08275077
Formula :	C7H8BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYZFZMSLKMPMGW-UHFFFAOYSA-N
M.W :	218.05	Pubchem ID :	11424498
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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.938 mg/ml ; 0.0043 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	3.42 mg/ml ; 0.0157 mol/l
Class :	Very 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 :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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