Ethyl 3-(benzylamino)-3-oxopropanoate

Introduction

CAS No. :	29689-63-2	MDL No. :	MFCD28128094
Formula :	C12H15NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MPAGGJGTAABULX-UHFFFAOYSA-N
M.W :	221.25	Pubchem ID :	11379032
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.73
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.65 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (Ali) :	-2.19
Solubility :	1.43 mg/ml ; 0.00648 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0446 mg/ml ; 0.000201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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

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