2-(5,6-Difluoro-1H-indol-3-yl)acetic acid

Introduction

CAS No. :	126030-73-7	MDL No. :	MFCD09954804
Formula :	C10H7F2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VZWMUWNMZOYMFC-UHFFFAOYSA-N
M.W :	211.17	Pubchem ID :	14649315
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.76
TPSA :	53.09 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.611 mg/ml ; 0.00289 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.766 mg/ml ; 0.00363 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0498 mg/ml ; 0.000236 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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