2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid

Introduction

CAS No. :	51411-04-2	MDL No. :	MFCD00181399
Formula :	C14H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCUCIFQCGJIRNT-UHFFFAOYSA-N
M.W :	255.23	Pubchem ID :	2120
Synonyms :	AY-22284;NSC 299132	Chemical Name :	2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.01
TPSA :	76.37 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.241 mg/ml ; 0.000944 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.169 mg/ml ; 0.000663 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0482 mg/ml ; 0.000189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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