2-Hydroxyisonicotinaldehyde

Introduction

CAS No. :	188554-13-4	MDL No. :	MFCD03788455
Formula :	C6H5NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IDDXMCNSHNXTRS-UHFFFAOYSA-N
M.W :	123.11	Pubchem ID :	1512669
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 :	31.65
TPSA :	50.19 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	7.53 mg/ml ; 0.0612 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	15.3 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	5.46 mg/ml ; 0.0444 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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