1-Bromo-4-fluoro-2-methyl-5-nitrobenzene

Introduction

CAS No. :	170098-98-3	MDL No. :	MFCD11110550
Formula :	C7H5BrFNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VMXDJIHJOUZBAW-UHFFFAOYSA-N
M.W :	234.02	Pubchem ID :	10036983
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.89
TPSA :	45.82 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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0873 mg/ml ; 0.000373 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0686 mg/ml ; 0.000293 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.116 mg/ml ; 0.000497 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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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