2-Bromo-5-fluoro-1,3-dimethylbenzene

Introduction

CAS No. :	14659-58-6	MDL No. :	MFCD09864702
Formula :	C8H8BrF	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIZYXYRNXJSAON-UHFFFAOYSA-N
M.W :	203.05	Pubchem ID :	44717723
Synonyms :		Chemical Name :	2-Bromo-5-fluoro-1,3-dimethylbenzene

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.03
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	3.84
Consensus Log Po/w :	3.65

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 :	0.0131 mg/ml ; 0.0000647 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.91
Solubility :	0.025 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.00999 mg/ml ; 0.0000492 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.35

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

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