5,7-Dichloro-1H-indole-2-carboxylic acid

Introduction

CAS No. :	4792-71-6	MDL No. :	MFCD02664420
Formula :	C9H5Cl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QILAXMNESNFYJG-UHFFFAOYSA-N
M.W :	230.05	Pubchem ID :	4983238
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.28
TPSA :	53.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0495 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0261 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0292 mg/ml ; 0.000127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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

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