Ethyl 3-bromo-4,5-dichlorobenzoate

Introduction

CAS No. :	1160574-85-5	MDL No. :	MFCD11846096
Formula :	C9H7BrCl2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CIHBWGLTADSHPC-UHFFFAOYSA-N
M.W :	297.96	Pubchem ID :	50997986
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.25
TPSA :	26.3 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) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	4.07
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0123 mg/ml ; 0.0000414 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.35
Solubility :	0.0134 mg/ml ; 0.0000449 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00332 mg/ml ; 0.0000111 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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