1-(4-(Methylamino)phenyl)ethanone

Introduction

CAS No. :	17687-47-7	MDL No. :	MFCD09261160
Formula :	C9H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GDBAYICEBDZUNM-UHFFFAOYSA-N
M.W :	149.19	Pubchem ID :	11607936
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.94
TPSA :	29.1 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.59 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	6.58 mg/ml ; 0.0441 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.105 mg/ml ; 0.000705 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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