2-(1H-Indol-6-yl)acetic acid

Introduction

CAS No. :	39689-58-2	MDL No. :	MFCD09837606
Formula :	C10H9NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SWFCZJVRWYZLPW-UHFFFAOYSA-N
M.W :	175.18	Pubchem ID :	14882503
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	49.84
TPSA :	53.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.258 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.116 mg/ml ; 0.000665 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.153 mg/ml ; 0.000875 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

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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