Diethyl 2-(1-(4-acetamidophenyl)-1-oxopropan-2-yl)malonate

Introduction

CAS No. :	81937-39-5	MDL No. :	MFCD23135508
Formula :	C18H23NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDOHSQHYRPGUIN-UHFFFAOYSA-N
M.W :	349.38	Pubchem ID :	13052563
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.98
TPSA :	98.77 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.699 mg/ml ; 0.002 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0748 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0252 mg/ml ; 0.0000721 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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