tert-Butyl 2-((tert-butoxycarbonyl)amino)-2-cyanoacetate

Introduction

CAS No. :	130892-40-9	MDL No. :	MFCD24466150
Formula :	C12H20N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QGFWEMSKFGZLRY-UHFFFAOYSA-N
M.W :	256.30	Pubchem ID :	12178253
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	65.38
TPSA :	88.42 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.97 mg/ml ; 0.0077 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.129 mg/ml ; 0.000505 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	3.46 mg/ml ; 0.0135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.38

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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