4-(2-(Dimethylamino)ethoxy)benzaldehyde

Introduction

CAS No. :	15182-92-0	MDL No. :	MFCD07368978
Formula :	C11H15NO2	Boiling Point :	No data available
Linear Structure Formula :	(CH3)2NCH2CH2OC6H4CHO	InChI Key :	CBOKAZFQZOQTOC-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	84823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.64
TPSA :	29.54 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	6.42 mg/ml ; 0.0332 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	23.3 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.189 mg/ml ; 0.000977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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