(S)-2-Amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid

Introduction

CAS No. :	25197-96-0	MDL No. :	MFCD01074513
Formula :	C12H14N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVNPSKDDJARYKK-JTQLQIEISA-N
M.W :	234.25	Pubchem ID :	151018
Synonyms :		Chemical Name :	(S)-2-Amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid

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) :	-8.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	-0.84
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	-1.94
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	30.1 mg/ml ; 0.129 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	68.4 mg/ml ; 0.292 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 :	2.27

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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