6115-72-6 1-(5-Methyl-1H-pyrrol-3-yl)ethanone

Introduction

CAS No. :	6115-72-6	MDL No. :	MFCD19219386
Formula :	C7H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UKDXBSFUVVIDFR-UHFFFAOYSA-N
M.W :	123.15	Pubchem ID :	21358904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	35.95
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	4.41 mg/ml ; 0.0358 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	10.7 mg/ml ; 0.0869 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.639 mg/ml ; 0.00519 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

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

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