5-Methyl-1-phenylpyridin-2(1H)-one

Introduction

CAS No. :	53179-13-8	MDL No. :	MFCD00866047
Formula :	C12H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ISWRGOKTTBVCFA-UHFFFAOYSA-N
M.W :	185.22	Pubchem ID :	40632
Synonyms :	AMR69;S-7701;Etuary.;Deskar, Esbriet;Pirfenex;brand name: Pirespa	Chemical Name :	5-Methyl-1-phenylpyridin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.01
TPSA :	22.0 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.346 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (Ali) :	-1.94
Solubility :	2.11 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0181 mg/ml ; 0.0000975 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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

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