1-(2-(2-(Dimethylamino)ethyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-5-yl)urea

Introduction

CAS No. :	956590-23-1	MDL No. :	MFCD22380608
Formula :	C17H18N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCKZRLOUKYFJDY-UHFFFAOYSA-N
M.W :	326.35	Pubchem ID :	16048966
Synonyms :		Chemical Name :	1-(2-(2-(Dimethylamino)ethyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-5-yl)urea

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.35
TPSA :	97.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	1.21 mg/ml ; 0.0037 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	1.25 mg/ml ; 0.00383 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.0108 mg/ml ; 0.0000332 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
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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