2-(((Benzyloxy)carbonyl)amino)malonic acid

Introduction

CAS No. :	76387-79-6	MDL No. :	MFCD09841917
Formula :	C11H11NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWVXUZYECNAQFP-UHFFFAOYSA-N
M.W :	253.21	Pubchem ID :	272970
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	58.66
TPSA :	112.93 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	4.85 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (Ali) :	-2.78
Solubility :	0.416 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	11.5 mg/ml ; 0.0453 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

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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