Malonamide

Introduction

CAS No. :	108-13-4	MDL No. :	MFCD00008034
Formula :	C3H6N2O2	Boiling Point :	-
Linear Structure Formula :	H2NCOCH2CONH2	InChI Key :	WRIRWRKPLXCTFD-UHFFFAOYSA-N
M.W :	102.09	Pubchem ID :	7911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	22.35
TPSA :	86.18 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) :	-8.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.33
Log Po/w (XLOGP3) :	-1.82
Log Po/w (WLOGP) :	-1.65
Log Po/w (MLOGP) :	-1.81
Log Po/w (SILICOS-IT) :	-1.37
Consensus Log Po/w :	-1.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.81
Solubility :	653.0 mg/ml ; 6.39 mol/l
Class :	Highly soluble
Log S (Ali) :	0.53
Solubility :	344.0 mg/ml ; 3.37 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.61
Solubility :	417.0 mg/ml ; 4.08 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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