6-(Diethylamino)nicotinaldehyde

Introduction

CAS No. :	578726-67-7	MDL No. :	MFCD06200894
Formula :	C10H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCISUIMHLSRKGR-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	2794806
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.45
TPSA :	33.2 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.92 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.79 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.229 mg/ml ; 0.00128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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

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