Aminomalonic acid

Introduction

CAS No. :	1068-84-4	MDL No. :	MFCD00673796
Formula :	C3H5NO4	Boiling Point :	-
Linear Structure Formula :	(HOOC)2CHNH2	InChI Key :	JINBYESILADKFW-UHFFFAOYSA-N
M.W :	119.08	Pubchem ID :	100714
Synonyms :	Aminomalonate;Aminopropanedioic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	22.79
TPSA :	100.62 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) :	-9.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.28
Log Po/w (XLOGP3) :	-3.6
Log Po/w (WLOGP) :	-1.52
Log Po/w (MLOGP) :	-4.04
Log Po/w (SILICOS-IT) :	-1.71
Consensus Log Po/w :	-2.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.82
Solubility :	7900.0 mg/ml ; 66.3 mol/l
Class :	Highly soluble
Log S (Ali) :	2.07
Solubility :	14000.0 mg/ml ; 118.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.73
Solubility :	6440.0 mg/ml ; 54.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

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

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