tert-Butyl 1-allylhydrazinecarboxylate

Introduction

CAS No. :	21075-86-5	MDL No. :	MFCD18447709
Formula :	C8H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTWGIZOCAXOUOE-UHFFFAOYSA-N
M.W :	172.22	Pubchem ID :	10535205
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.41
TPSA :	55.56 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	10.5 mg/ml ; 0.0611 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	2.95 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	43.0 mg/ml ; 0.249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H227-H302	Packing Group:	N/A
GHS Pictogram:

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