5-Bromo-1,3-benzenedicarbonyl dichloride

Introduction

CAS No. :	57863-69-1	MDL No. :	MFCD28009845
Formula :	C8H3BrCl2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MMGMYZMTUVIVSU-UHFFFAOYSA-N
M.W :	281.92	Pubchem ID :	15320483
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.51
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0232 mg/ml ; 0.0000824 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.03
Solubility :	0.026 mg/ml ; 0.0000923 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.0119 mg/ml ; 0.0000422 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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