21900-52-7 5-Bromo-2-chloro-benzoyl chloride

Introduction

CAS No. :	21900-52-7	MDL No. :	MFCD03208978
Formula :	C7H3BrCl2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZIQQJRRMJWMDI-UHFFFAOYSA-N
M.W :	253.91	Pubchem ID :	2756871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.34
TPSA :	17.07 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) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0164 mg/ml ; 0.0000646 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.93
Solubility :	0.0301 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.00933 mg/ml ; 0.0000367 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H312-H314-H332	Packing Group:	Ⅱ
GHS Pictogram:

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