3-(Carboxymethyl)-5-chloro-1H-indole-2-carboxylic acid

Introduction

CAS No. :	120716-95-2	MDL No. :	MFCD00897388
Formula :	C11H8ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LRXDFQDRJSDXHF-UHFFFAOYSA-N
M.W :	253.64	Pubchem ID :	19750853
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	61.81
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.345 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0758 mg/ml ; 0.000299 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.222 mg/ml ; 0.000877 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-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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