N-Methyl-1-(naphthalen-2-yl)methanamine

Introduction

CAS No. :	76532-33-7	MDL No. :	MFCD06366264
Formula :	C12H13N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SSNISTUBYRMYDY-UHFFFAOYSA-N
M.W :	171.24	Pubchem ID :	541935
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.52
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	3.01
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) :	-2.89
Solubility :	0.221 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.753 mg/ml ; 0.0044 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.91
Solubility :	0.0021 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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

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