N,N-Dibenzyl-2-aminoethanol

Introduction

CAS No. :	101-06-4	MDL No. :	MFCD00020574
Formula :	C16H19NO	Boiling Point :	-
Linear Structure Formula :	(C6H5CH2)2NCH2CH2OH	InChI Key :	WTTWSMJHJFNCQB-UHFFFAOYSA-N
M.W :	241.33	Pubchem ID :	22657
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.37
TPSA :	23.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.214 mg/ml ; 0.000886 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.47 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00121 mg/ml ; 0.000005 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

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

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