1-(Naphthalen-2-yl)prop-2-en-1-one

Introduction

CAS No. :	4452-06-6	MDL No. :	MFCD04974535
Formula :	C13H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FOTCGZPFSUWZBN-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	3799
Synonyms :	JAK3 Inhibitor V;Janus-Associated Kinase 3 Inhibitor V	Chemical Name :	1-(Naphthalen-2-yl)prop-2-en-1-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.48
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0713 mg/ml ; 0.000391 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.0974 mg/ml ; 0.000535 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.00622 mg/ml ; 0.0000341 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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