1-Fluoro-4-(methoxymethyl)-2-nitrobenzene

Introduction

CAS No. :	1259838-59-9	MDL No. :	MFCD19689481
Formula :	C8H8FNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KSUXYANQIKCARL-UHFFFAOYSA-N
M.W :	185.15	Pubchem ID :	67506690
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.08
TPSA :	55.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.55 mg/ml ; 0.00839 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.01 mg/ml ; 0.00545 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.475 mg/ml ; 0.00256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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

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