3-Fluoro-2-(methylamino)benzoic acid

Introduction

CAS No. :	1250921-20-0	MDL No. :	MFCD16836059
Formula :	C8H8FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWNQKUNYEZRNLQ-UHFFFAOYSA-N
M.W :	169.15	Pubchem ID :	62649973
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 :	42.66
TPSA :	49.33 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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.618 mg/ml ; 0.00365 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.304 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.556 mg/ml ; 0.00329 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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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