2-(4-Fluoro-1H-indol-1-yl)acetic acid

Introduction

CAS No. :	1313712-35-4	MDL No. :	MFCD19441897
Formula :	C10H8FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQDKXBCFCHSFTH-UHFFFAOYSA-N
M.W :	193.17	Pubchem ID :	57368037
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.74
TPSA :	42.23 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	1.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.59 mg/ml ; 0.00305 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	0.955 mg/ml ; 0.00494 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.585 mg/ml ; 0.00303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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