2,3-Dioxoindoline-7-carboxylic acid

Introduction

CAS No. :	25128-35-2	MDL No. :	MFCD00612492
Formula :	C9H5NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ROODQCZSWXEDJL-UHFFFAOYSA-N
M.W :	191.14	Pubchem ID :	2779383
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.12
TPSA :	83.47 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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.49
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	0.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	7.14 mg/ml ; 0.0374 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	5.35 mg/ml ; 0.028 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.34 mg/ml ; 0.00701 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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