1-(5-Bromo-4-methyl-1H-pyrrol-3-yl)ethanone

Introduction

CAS No. :	202286-27-9	MDL No. :	MFCD11109865
Formula :	C7H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLQIKPUIHJZKTM-UHFFFAOYSA-N
M.W :	202.05	Pubchem ID :	18470745
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.65
TPSA :	32.86 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.613 mg/ml ; 0.00303 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.65 mg/ml ; 0.00816 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.131 mg/ml ; 0.000649 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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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