Ethyl 5-fluoro-2-methyl-3-nitrobenzoate

Introduction

CAS No. :	1342359-36-7	MDL No. :	MFCD17282865
Formula :	C10H10FNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XXIIRYGATOUXBZ-UHFFFAOYSA-N
M.W :	227.19	Pubchem ID :	63049136
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.27
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.361 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0574 mg/ml ; 0.000253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.265 mg/ml ; 0.00117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

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