1-(4-Aminophenyl)-1H-pyridin-2-one

Introduction

CAS No. :	13143-47-0	MDL No. :	MFCD06659526
Formula :	C11H10N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LXFHLDJQBIZFOP-UHFFFAOYSA-N
M.W :	186.21	Pubchem ID :	11535695
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.44
TPSA :	48.02 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.807 mg/ml ; 0.00434 mol/l
Class :	Soluble
Log S (Ali) :	-1.88
Solubility :	2.47 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.101 mg/ml ; 0.000542 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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