p-Acetoacetophenetidide

Introduction

CAS No. :	122-82-7	MDL No. :	MFCD00043937
Formula :	C12H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWROGCAUSKGAMX-UHFFFAOYSA-N
M.W :	221.25	Pubchem ID :	61053
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.87
TPSA :	55.4 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.01 mg/ml ; 0.00456 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.376 mg/ml ; 0.0017 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0464 mg/ml ; 0.00021 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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