Methyl 4-bromo-2-chloro-5-fluorobenzoate

Introduction

CAS No. :	908248-32-8	MDL No. :	MFCD12913461
Formula :	C8H5BrClFO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	STIGMHTZDYRUGA-UHFFFAOYSA-N
M.W :	267.48	Pubchem ID :	44203099
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.39
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.23

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 :	0.0512 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.103 mg/ml ; 0.000386 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.016 mg/ml ; 0.00006 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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