5-Fluoro-2-nitrophenol

Introduction

CAS No. :	446-36-6	MDL No. :	MFCD00007107
Formula :	C6H4FNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQURWFRNETXFTN-UHFFFAOYSA-N
M.W :	157.10	Pubchem ID :	9937
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.24
TPSA :	66.05 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.694 mg/ml ; 0.00442 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.189 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	5.34 mg/ml ; 0.034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H315-H317-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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