1H-Indole-2,5-dicarboxylic acid

Introduction

CAS No. :	117140-77-9	MDL No. :	MFCD02664447
Formula :	C10H7NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MUABQYJAPOQWCH-UHFFFAOYSA-N
M.W :	205.17	Pubchem ID :	4308326
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.22
TPSA :	90.39 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.76
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.536 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.0898 mg/ml ; 0.000438 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.88 mg/ml ; 0.00918 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

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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