3-(Benzyl(isopropyl)amino)-1-(naphthalen-2-yl)propan-1-one hydrochloride

Introduction

CAS No. :	1021868-92-7	MDL No. :	MFCD04974534
Formula :	C23H26ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJTUORMLOPXPBY-UHFFFAOYSA-N
M.W :	367.91	Pubchem ID :	176406
Synonyms :	ZM 39923 (hydrochloride);Janus-Associated Kinase 3 Inhibitor IV;JAK3 Inhibitor IV;ZM39923 hydrochloride	Chemical Name :	3-(Benzyl(isopropyl)amino)-1-(naphthalen-2-yl)propan-1-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.26
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.53
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.92
Log Po/w (WLOGP) :	5.97
Log Po/w (MLOGP) :	4.46
Log Po/w (SILICOS-IT) :	5.34
Consensus Log Po/w :	4.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.84
Solubility :	0.000527 mg/ml ; 0.00000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.12
Solubility :	0.000279 mg/ml ; 0.000000757 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.88
Solubility :	0.00000481 mg/ml ; 0.0000000131 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.04

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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