6-(6-Morpholino-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)hexanoic acid

Introduction

CAS No. :	423146-25-2	MDL No. :	MFCD02916602
Formula :	C22H24N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KKPZLGLERKAWPF-UHFFFAOYSA-N
M.W :	396.44	Pubchem ID :	2872114
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.41
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	115.97
TPSA :	88.84 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	2.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0749 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0415 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.00141 mg/ml ; 0.00000355 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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