216753-06-9 (E)-1-(Pyridin-2-yl)ethanone O-benzyl oxime

Introduction

CAS No. :	216753-06-9	MDL No. :	N/A
Formula :	C14H14N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NUZFFMRKRXHMBH-FOWTUZBSSA-N
M.W :	226.27	Pubchem ID :	52551191
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.07
TPSA :	34.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.0988 mg/ml ; 0.000437 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.104 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.00151 mg/ml ; 0.00000668 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P280-P370+P378	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅲ
GHS Pictogram:

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