3-Fluoro-2-nitroanisole

Introduction

CAS No. :	641-49-6	MDL No. :	MFCD07368752
Formula :	C7H6FNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMWOSSBFNSZKAH-UHFFFAOYSA-N
M.W :	171.13	Pubchem ID :	2782776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.71
TPSA :	55.05 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.887 mg/ml ; 0.00518 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.434 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.13 mg/ml ; 0.00661 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P261-P301+P310-P305+P351+P338-P308+P313	UN#:	2811
Hazard Statements:	H301-H315-H319-H335-H350	Packing Group:	Ⅲ
GHS Pictogram:

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