tert-Butyl 4-(hydroxyimino)piperidine-1-carboxylate

Introduction

CAS No. :	150008-24-5	MDL No. :	MFCD09953970
Formula :	C10H18N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LDLQTMSUZKHEHY-UHFFFAOYSA-N
M.W :	214.26	Pubchem ID :	15462924
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.01
TPSA :	62.13 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	6.98 mg/ml ; 0.0326 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	4.21 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	23.0 mg/ml ; 0.107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P280-P210-P240-P264-P270-P301+P310-P330-P370+P378-P403+P233-P405-P501	UN#:	1325
Hazard Statements:	H228-H302-H317-H319-H341-H351	Packing Group:	Ⅱ
GHS Pictogram:

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