2-(6-Chloro-1H-indol-3-yl)acetic acid

Introduction

CAS No. :	1912-44-3	MDL No. :	MFCD09751729
Formula :	C10H8ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KKJVTNQWFSAWSK-UHFFFAOYSA-N
M.W :	209.63	Pubchem ID :	325810
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.85
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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.357 mg/ml ; 0.0017 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.346 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0434 mg/ml ; 0.000207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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