4-(Pyridin-2-yl)benzaldehyde

Introduction

CAS No. :	127406-56-8	MDL No. :	MFCD01863537
Formula :	C12H9NO	Boiling Point :	-
Linear Structure Formula :	(C5H4N)C6H4COH	InChI Key :	NMLYGLCBSFKJFI-UHFFFAOYSA-N
M.W :	183.21	Pubchem ID :	1515240
Synonyms :		Chemical Name :	4-(Pyridin-2-yl)benzaldehyde

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.06
TPSA :	29.96 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.294 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	0.82 mg/ml ; 0.00448 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00593 mg/ml ; 0.0000324 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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