1-(Isoquinolin-6-yl)-3-(2-oxo-2-(pyrrolidin-1-yl)ethyl)urea

Introduction

CAS No. :	1687736-54-4	MDL No. :	MFCD28411624
Formula :	C16H18N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DMIDPTCQPIJYFE-UHFFFAOYSA-N
M.W :	298.34	Pubchem ID :	90642938
Synonyms :		Chemical Name :	1-(Isoquinolin-6-yl)-3-(2-oxo-2-(pyrrolidin-1-yl)ethyl)urea

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.31
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.18
TPSA :	74.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.38 mg/ml ; 0.00462 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.59 mg/ml ; 0.00532 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00856 mg/ml ; 0.0000287 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.19

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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