3-Acetylpyrrole

Introduction

CAS No. :	1072-82-8	MDL No. :	MFCD00067759
Formula :	C6H7NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHHSXHXUQVNBGA-UHFFFAOYSA-N
M.W :	109.13	Pubchem ID :	2737793
Synonyms :

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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	7.57 mg/ml ; 0.0694 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	24.7 mg/ml ; 0.226 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 :	1.09

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

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