Methyl 5-amino-4-fluoro-2-methoxybenzoate

Introduction

CAS No. :	151793-18-9	MDL No. :	MFCD20716862
Formula :	C9H10FNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUSKEOYJJXBWGW-UHFFFAOYSA-N
M.W :	199.18	Pubchem ID :	10330376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.58
TPSA :	61.55 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.623 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.198 mg/ml ; 0.000995 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.592 mg/ml ; 0.00297 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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