Diethyl 2-(methylamino)malonate hydrochloride

Introduction

CAS No. :	56598-98-2	MDL No. :	MFCD28954256
Formula :	C8H16ClNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UEDQOJWGNGPGCS-UHFFFAOYSA-N
M.W :	225.67	Pubchem ID :	12202154
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.91
TPSA :	64.63 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	5.17 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-2.33
Solubility :	1.06 mg/ml ; 0.00468 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	10.5 mg/ml ; 0.0466 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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