5-Chloro-4-fluoro-2-nitroaniline

Introduction

CAS No. :	104222-34-6	MDL No. :	MFCD00052698
Formula :	C6H4ClFN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRJKEIWZSOHDOH-UHFFFAOYSA-N
M.W :	190.56	Pubchem ID :	517835
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.64
TPSA :	71.84 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.298 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0605 mg/ml ; 0.000317 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.918 mg/ml ; 0.00482 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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