6-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-hydroxyhexanamide

Introduction

CAS No. :	287383-59-9	MDL No. :	MFCD00386477
Formula :	C18H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTDYUFSDZATMKU-UHFFFAOYSA-N
M.W :	326.35	Pubchem ID :	5186
Synonyms :	Scriptide;GCK1026	Chemical Name :	6-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-hydroxyhexanamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.28
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	92.2
TPSA :	88.4 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.218 mg/ml ; 0.000667 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0698 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00141 mg/ml ; 0.00000431 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.31

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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