N-(4-Methoxybenzyl)-1-(naphthalen-1-yl)methanamine

Introduction

CAS No. :	185669-79-8	MDL No. :	MFCD01469095
Formula :	C19H19NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GIFYKGIODMXYNT-UHFFFAOYSA-N
M.W :	277.36	Pubchem ID :	781301
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.16
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.5
TPSA :	21.26 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) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	3.7
Log Po/w (SILICOS-IT) :	4.53
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0118 mg/ml ; 0.0000426 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.24
Solubility :	0.0159 mg/ml ; 0.0000573 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.58
Solubility :	0.00000735 mg/ml ; 0.0000000265 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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

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