Methyl 2-acetamidopropanoate

Introduction

CAS No. :	26629-33-4	MDL No. :	MFCD01631289
Formula :	C6H11NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	145.16	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.24
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	-0.57
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	-0.11
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.12
Solubility :	111.0 mg/ml ; 0.764 mol/l
Class :	Very soluble
Log S (Ali) :	-0.12
Solubility :	109.0 mg/ml ; 0.753 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	25.4 mg/ml ; 0.175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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