1-(Naphthalen-2-yl)-3-(2-oxo-2-(pyrrolidin-1-yl)ethyl)urea

Introduction

CAS No. :	1624117-53-8	MDL No. :	MFCD28397755
Formula :	C17H19N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GSQHGSRPQHBTTP-UHFFFAOYSA-N
M.W :	297.35	Pubchem ID :	78871801
Synonyms :		Chemical Name :	1-(Naphthalen-2-yl)-3-(2-oxo-2-(pyrrolidin-1-yl)ethyl)urea

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.38
TPSA :	61.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.295 mg/ml ; 0.000992 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.229 mg/ml ; 0.000769 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.91
Solubility :	0.00362 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.2

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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