tert-Butyl 2-methylhydrazinecarboxylate

Introduction

CAS No. :	127799-54-6	MDL No. :	MFCD16660139
Formula :	C6H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UZRUVUYVHGPEAP-UHFFFAOYSA-N
M.W :	146.19	Pubchem ID :	15671306
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.27
TPSA :	50.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
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) :	1.74
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	-0.59
Consensus Log Po/w :	0.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	17.7 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	6.92 mg/ml ; 0.0473 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	8.26 mg/ml ; 0.0565 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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

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