Bis(4-methoxybenzyl)amine

Introduction

CAS No. :	17061-62-0	MDL No. :	MFCD00277836
Formula :	C16H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBKPDEWGANZHJO-UHFFFAOYSA-N
M.W :	257.33	Pubchem ID :	714952
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.49
TPSA :	30.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.153 mg/ml ; 0.000593 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.243 mg/ml ; 0.000945 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.000237 mg/ml ; 0.000000923 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.38

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P330+P331-P305+P351+P338-P310-P303+P361+P353	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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