1-Benzylpiperidin-4-one oxime

Introduction

CAS No. :	949-69-9	MDL No. :	MFCD00277794
Formula :	C12H16N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VIMRHNNRKUWOIZ-UHFFFAOYSA-N
M.W :	204.27	Pubchem ID :	70365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.55
TPSA :	35.83 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.3 mg/ml ; 0.00636 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	3.03 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.209 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P201-P202-P280-P210-P240-P264-P270-P301+P310-P330-P370+P378-P403+P233-P405-P501	UN#:	1325
Hazard Statements:	H228-H312-H317-H318	Packing Group:	Ⅱ
GHS Pictogram:

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