5-Methoxy-2-methyl-3-indoleacetic acid

Introduction

CAS No. :	2882-15-7	MDL No. :	MFCD00005618
Formula :	C12H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXWGINUZLBAKDF-UHFFFAOYSA-N
M.W :	219.24	Pubchem ID :	76151
Synonyms :		Chemical Name :	5-Methoxy-2-methyl-3-indoleacetic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.3
TPSA :	62.32 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.548 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.339 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0571 mg/ml ; 0.000261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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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