4-Fluoro-2-nitrophenol

Introduction

CAS No. :	394-33-2	MDL No. :	MFCD00042528
Formula :	C6H4FNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZHRLVDHMIJDWSS-UHFFFAOYSA-N
M.W :	157.10	Pubchem ID :	136236
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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	0.888 mg/ml ; 0.00565 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.283 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	1.77 mg/ml ; 0.0113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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