N-Benzyl-N-ethylethanamine

Introduction

CAS No. :	772-54-3	MDL No. :	MFCD00026731
Formula :	C11H17N	Boiling Point :	No data available
Linear Structure Formula :	(C6H5)CH2(C2H5)2N	InChI Key :	ZWRDBWDXRLPESY-UHFFFAOYSA-N
M.W :	163.26	Pubchem ID :	61211
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.53
TPSA :	3.24 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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.353 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.605 mg/ml ; 0.0037 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0317 mg/ml ; 0.000194 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P403+P235-P405-P501	UN#:	2735
Hazard Statements:	H227-H314	Packing Group:	Ⅲ
GHS Pictogram:

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