1072-83-9 1-(1H-Pyrrol-2-yl)ethanone

Introduction

CAS No. :	1072-83-9	MDL No. :	MFCD00005220
Formula :	C6H7NO	Boiling Point :	-
Linear Structure Formula :	HNC4H3C(O)CH3	InChI Key :	IGJQUJNPMOYEJY-UHFFFAOYSA-N
M.W :	109.13	Pubchem ID :	14079
Synonyms :		Chemical Name :	1-(1H-Pyrrol-2-yl)ethanone

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.99
TPSA :	32.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	0.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	4.62 mg/ml ; 0.0424 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	10.9 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	1.44 mg/ml ; 0.0132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

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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