36016-38-3|N-tert-Butoxycarbonylhydroxylamine

Introduction

CAS No. :	36016-38-3	MDL No. :	MFCD00002107
Formula :	C5H11NO3	Boiling Point :	-
Linear Structure Formula :	HONHCOOC(CH3)3	InChI Key :	DRDVJQOGFWAVLH-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	97534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.39
TPSA :	58.56 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	24.0 mg/ml ; 0.18 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	7.71 mg/ml ; 0.0579 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.22
Solubility :	79.9 mg/ml ; 0.6 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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