2-(5-Methoxy-1H-indol-3-yl)acetic acid

Introduction

CAS No. :	3471-31-6	MDL No. :	MFCD00005638
Formula :	C11H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COCNDHOPIHDTHK-UHFFFAOYSA-N
M.W :	205.21	Pubchem ID :	18986
Synonyms :	5-methoxy IAA;5-MIAA;5-Methoxyindoleacetic Acid	Chemical Name :	2-(5-Methoxy-1H-indol-3-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.34
TPSA :	62.32 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.21 mg/ml ; 0.00592 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.05 mg/ml ; 0.00511 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.131 mg/ml ; 0.000638 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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

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