5-Amino-2-(2-(dimethylamino)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

Introduction

CAS No. :	69408-81-7	MDL No. :	MFCD00866438
Formula :	C16H17N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPALIKSFLSVKIS-UHFFFAOYSA-N
M.W :	283.33	Pubchem ID :	50515
Synonyms :	AS1413;Benzisoquinolinedione;Xanafide;Quinamed;NSC 308847;NCI 308847;Nafidimide	Chemical Name :	5-Amino-2-(2-(dimethylamino)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.15
TPSA :	68.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.441 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.793 mg/ml ; 0.0028 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00898 mg/ml ; 0.0000317 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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