(R)-N-Benzyl-1-(naphthalen-1-yl)ethanamine hydrochloride

Introduction

CAS No. :	163831-65-0	MDL No. :	MFCD00214135
Formula :	C19H20ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KCLJDAVYFCDIDY-XFULWGLBSA-N
M.W :	297.82	Pubchem ID :	16212908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.16
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.78
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.24
Log Po/w (WLOGP) :	5.02
Log Po/w (MLOGP) :	4.59
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	3.91

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.29
Solubility :	0.00154 mg/ml ; 0.00000516 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00171 mg/ml ; 0.00000574 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.49
Solubility :	0.00000975 mg/ml ; 0.0000000327 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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