Dimethyl 2-aminomalonate hydrochloride

Introduction

CAS No. :	16115-80-3	MDL No. :	MFCD00038880
Formula :	C5H10ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWNDKNJSEWOEDM-UHFFFAOYSA-N
M.W :	183.59	Pubchem ID :	2734846
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.39
TPSA :	78.62 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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	-0.54
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	-0.89
Consensus Log Po/w :	-0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	29.4 mg/ml ; 0.16 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	8.45 mg/ml ; 0.046 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.3
Solubility :	365.0 mg/ml ; 1.99 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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