2-(Pyridin-2-yloxy)benzaldehyde

Introduction

CAS No. :	141580-71-4	MDL No. :	MFCD09025852
Formula :	C12H9NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QCKZHTQRJYCZTD-UHFFFAOYSA-N
M.W :	199.21	Pubchem ID :	19068727
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.14
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.462 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.01 mg/ml ; 0.00508 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0116 mg/ml ; 0.0000582 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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