5-Methoxynicotinaldehyde

Introduction

CAS No. :	113118-83-5	MDL No. :	MFCD07437946
Formula :	C7H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YOVIXSRXKCZJRN-UHFFFAOYSA-N
M.W :	137.14	Pubchem ID :	10975549
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.12
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	8.96 mg/ml ; 0.0653 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	29.0 mg/ml ; 0.211 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.16 mg/ml ; 0.00849 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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