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

Introduction

CAS No. :	1222781-70-5	MDL No. :	MFCD20921521
Formula :	C19H20ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGQIBUUFXDPHKT-UHFFFAOYSA-N
M.W :	313.82	Pubchem ID :	44247466
Synonyms :	ML-133 (hydrochloride);ML133 hydrochloride	Chemical Name :	N-(4-Methoxybenzyl)-1-(naphthalen-1-yl)methanamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
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 :	94.47
TPSA :	21.26 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) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	4.64
Log Po/w (MLOGP) :	3.93
Log Po/w (SILICOS-IT) :	4.53
Consensus Log Po/w :	3.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.07
Solubility :	0.00264 mg/ml ; 0.00000842 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00266 mg/ml ; 0.00000847 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.58
Solubility :	0.00000831 mg/ml ; 0.0000000265 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H400	Packing Group:	Ⅲ
GHS Pictogram:

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