tert-Butyl 2-(1-methylhydrazinyl)acetate

Introduction

CAS No. :	144036-71-5	MDL No. :	MFCD20266159
Formula :	C7H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNAZZEYMVIVFQM-UHFFFAOYSA-N
M.W :	160.21	Pubchem ID :	11805056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.69
TPSA :	55.56 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	-0.71
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	23.5 mg/ml ; 0.147 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	11.2 mg/ml ; 0.0702 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	46.4 mg/ml ; 0.29 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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