3-(2-Carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid

Introduction

CAS No. :	130798-51-5	MDL No. :	MFCD00897722
Formula :	C12H9Cl2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNBSYZNKEAWABY-UHFFFAOYSA-N
M.W :	302.11	Pubchem ID :	446916
Synonyms :		Chemical Name :	3-(2-Carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	71.63
TPSA :	90.39 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0693 mg/ml ; 0.00023 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.01 mg/ml ; 0.0000332 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0263 mg/ml ; 0.0000869 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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