(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid

Introduction

CAS No. :	321674-73-1	MDL No. :	MFCD11112195
Formula :	C21H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGFQXGLPJUCTOI-WYMLVPIESA-N
M.W :	331.36	Pubchem ID :	9927531
Synonyms :	Telomerase Inhibitor X	Chemical Name :	(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.05
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.64
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	5.13
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	3.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.00178 mg/ml ; 0.00000537 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.27
Solubility :	0.000178 mg/ml ; 0.000000538 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.41
Solubility :	0.000128 mg/ml ; 0.000000385 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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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