4-((2-(Dimethylamino)ethoxy)(phenyl)methyl)aniline

Introduction

CAS No. :	101602-60-2	MDL No. :	MFCD22373419
Formula :	C17H22N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UKEYWSCIOPFZBD-UHFFFAOYSA-N
M.W :	270.37	Pubchem ID :	77068241
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.51
TPSA :	38.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.172 mg/ml ; 0.000637 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.243 mg/ml ; 0.000897 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.26
Solubility :	0.00147 mg/ml ; 0.00000543 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.64

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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