4-Ethoxynicotinaldehyde

Introduction

CAS No. :	1220021-59-9	MDL No. :	MFCD13562930
Formula :	C8H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTPCEMVXJKMFNZ-UHFFFAOYSA-N
M.W :	151.16	Pubchem ID :	53410107
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 :	40.92
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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	6.12 mg/ml ; 0.0405 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	13.5 mg/ml ; 0.0894 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 :	1.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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