872-85-5|4-Pyridinecarboxaldehyde

Introduction

CAS No. :	872-85-5	MDL No. :	MFCD00006425
Formula :	C6H5NO	Boiling Point :	-
Linear Structure Formula :	(COH)C5NH4	InChI Key :	BGUWFUQJCDRPTL-UHFFFAOYSA-N
M.W :	107.11	Pubchem ID :	13389
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.62
TPSA :	29.96 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	5.83 mg/ml ; 0.0545 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	25.3 mg/ml ; 0.236 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	1.33 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P337+P313	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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