2-Amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid

Introduction

CAS No. :	25631-05-4	MDL No. :	MFCD00039689
Formula :	C11H11FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DEBQMEYEKKWIKC-UHFFFAOYSA-N
M.W :	222.22	Pubchem ID :	101198
Synonyms :		Chemical Name :	2-Amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.32
TPSA :	79.11 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) :	-8.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	-1.07
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	-1.25
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	38.4 mg/ml ; 0.173 mol/l
Class :	Very soluble
Log S (Ali) :	-0.1
Solubility :	176.0 mg/ml ; 0.79 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.204 mg/ml ; 0.000916 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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