Diethyl malonyldicarbamate

Introduction

CAS No. :	49754-15-6	MDL No. :	MFCD00098229
Formula :	C9H14N2O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DPOPJTBOMCSYAQ-UHFFFAOYSA-N
M.W :	246.22	Pubchem ID :	154305
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.73
TPSA :	110.8 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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	42.5 mg/ml ; 0.172 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	2.63 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	13.7 mg/ml ; 0.0556 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.26

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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