696-54-8 Isonicotinaldehyde oxime

Introduction

CAS No. :	696-54-8	MDL No. :	MFCD00006446
Formula :	C6H6N2O	Boiling Point :	-
Linear Structure Formula :	(C5H4N)CHNOH	InChI Key :	-
M.W :	122.12	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.62
TPSA :	45.48 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) :	1.08
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	3.78 mg/ml ; 0.0309 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	6.05 mg/ml ; 0.0495 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	3.9 mg/ml ; 0.0319 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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:	Ⅲ
GHS Pictogram:

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