2-(4-Amino-2-fluorophenyl)acetic acid

Introduction

CAS No. :	914224-31-0	MDL No. :	MFCD09032899
Formula :	C8H8FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OENIGBRUGRNUDR-UHFFFAOYSA-N
M.W :	169.15	Pubchem ID :	18794349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.35
TPSA :	63.32 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.96 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	3.29 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.37 mg/ml ; 0.00813 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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