Methyl 3-amino-2-fluorobenzoate

Introduction

CAS No. :	1195768-18-3	MDL No. :	MFCD12923265
Formula :	C8H8FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOYDNSRSUSNCKS-UHFFFAOYSA-N
M.W :	169.15	Pubchem ID :	46311080
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 :	1.0
Molar Refractivity :	42.08
TPSA :	52.32 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.42 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	2.49 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	0.692 mg/ml ; 0.00409 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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