Di-tert-butyl hydrazine-1,2-dicarboxylate

Introduction

CAS No. :	16466-61-8	MDL No. :	MFCD00015000
Formula :	C10H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TYSZETYVESRFNT-UHFFFAOYSA-N
M.W :	232.28	Pubchem ID :	85431
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.21
TPSA :	76.66 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	2.48 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-3.06
Solubility :	0.202 mg/ml ; 0.000871 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	3.77 mg/ml ; 0.0162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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