Methyl 3-fluoro-2-nitrobenzoate

Introduction

CAS No. :	1214353-57-7	MDL No. :	MFCD11520393
Formula :	C8H6FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	199.14	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.5
TPSA :	72.12 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	0.0
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.992 mg/ml ; 0.00498 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.255 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.45 mg/ml ; 0.00726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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