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

Introduction

CAS No. :	1027833-17-5	MDL No. :	MFCD11110551
Formula :	C6H2BrClFNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DIPJMSNYGIUYII-UHFFFAOYSA-N
M.W :	254.44	Pubchem ID :	10400105
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 :	0.0
Molar Refractivity :	47.93
TPSA :	45.82 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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0486 mg/ml ; 0.000191 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.0401 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0751 mg/ml ; 0.000295 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine