3-(5-Methoxy-1H-indol-3-yl)propanoic acid

Introduction

CAS No. :	39547-16-5	MDL No. :	MFCD01464547
Formula :	C12H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLSZCJIWILJKMR-UHFFFAOYSA-N
M.W :	219.24	Pubchem ID :	181137
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.14
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.805 mg/ml ; 0.00367 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.497 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0548 mg/ml ; 0.00025 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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