1,3-Dibromo-2-(bromomethyl)-5-fluorobenzene

Introduction

CAS No. :	1804933-11-6	MDL No. :	MFCD28784743
Formula :	C7H4Br3F	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QHTINKMUZDQXPW-UHFFFAOYSA-N
M.W :	346.82	Pubchem ID :	119001669
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.64
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	4.94
Log Po/w (SILICOS-IT) :	4.61
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.00522 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.66
Solubility :	0.0758 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.6
Solubility :	0.000871 mg/ml ; 0.00000251 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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