6-(Methoxymethyl)picolinaldehyde

Introduction

CAS No. :	890904-66-2	MDL No. :	MFCD10700210
Formula :	C8H9NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YVXLNKNAMXTHMJ-UHFFFAOYSA-N
M.W :	151.16	Pubchem ID :	28950164
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.48
TPSA :	39.19 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	9.74 mg/ml ; 0.0645 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	29.0 mg/ml ; 0.192 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.491 mg/ml ; 0.00325 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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