1H-Indole-2,3-dicarboxylic acid

Introduction

CAS No. :	103030-09-7	MDL No. :	MFCD00159856
Formula :	C10H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBNROFBGTNXXMX-UHFFFAOYSA-N
M.W :	205.17	Pubchem ID :	22394383
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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.3
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.971 mg/ml ; 0.00473 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.239 mg/ml ; 0.00117 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 :	1.54

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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