O-(tert-Butyl)hydroxylamine hydrochloride

Introduction

CAS No. :	39684-28-1	MDL No. :	MFCD00043272
Formula :	C4H12ClNO	Boiling Point :	-
Linear Structure Formula :	[(CH3)3CONH3]Cl	InChI Key :	ZBDXGNXNXXPKJI-UHFFFAOYSA-N
M.W :	125.60	Pubchem ID :	2777906
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.14
TPSA :	35.25 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	0.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	6.93 mg/ml ; 0.0552 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	4.42 mg/ml ; 0.0352 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.37
Solubility :	53.3 mg/ml ; 0.425 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅲ
GHS Pictogram:

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