2-Amino-3-methoxy-4-fluorobenzoic acid

Introduction

CAS No. :	126480-32-8	MDL No. :	MFCD14706679
Formula :	C8H8FNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDMDGZTWBKBRRA-UHFFFAOYSA-N
M.W :	185.15	Pubchem ID :	50878570
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.26
TPSA :	72.55 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.56 mg/ml ; 0.00845 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.563 mg/ml ; 0.00304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	2.8 mg/ml ; 0.0151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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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