2-Amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid

Introduction

CAS No. :	33600-67-8	MDL No. :	MFCD00056925
Formula :	C12H14N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASMBUJRMSWTSLE-UHFFFAOYSA-N
M.W :	234.25	Pubchem ID :	352941
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	63.85
TPSA :	88.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-0.91
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	-1.94
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	33.3 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (Ali) :	-0.46
Solubility :	80.8 mg/ml ; 0.345 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.304 mg/ml ; 0.0013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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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