4-Ethynylpyridin-2(1H)-one

Introduction

CAS No. :	1196152-08-5	MDL No. :	MFCD13189749
Formula :	C7H5NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWWRIYINHRKVFL-UHFFFAOYSA-N
M.W :	119.12	Pubchem ID :	57416823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.0
TPSA :	32.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	10.1 mg/ml ; 0.0847 mol/l
Class :	Very soluble
Log S (Ali) :	-0.24
Solubility :	68.3 mg/ml ; 0.574 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	1.29 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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