(R)-1-(Naphthalen-1-yl)ethanamine

Introduction

CAS No. :	3886-70-2	MDL No. :	MFCD00064114
Formula :	C12H13N	Boiling Point :	-
Linear Structure Formula :	H2NCH(CH3)C10H7	InChI Key :	RTCUCQWIICFPOD-SECBINFHSA-N
M.W :	171.24	Pubchem ID :	2724264
Synonyms :		Chemical Name :	(R)-1-(Naphthalen-1-yl)ethanamine

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.43
TPSA :	26.02 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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.123 mg/ml ; 0.000718 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.187 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0123 mg/ml ; 0.0000718 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.12

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

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