(2-Bromo-1-fluoroethyl)benzene

Introduction

CAS No. :	1786-36-3	MDL No. :	MFCD13689011
Formula :	C8H8BrF	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UIXWOQZATLBVFH-UHFFFAOYSA-N
M.W :	203.05	Pubchem ID :	13147005
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.14
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.124 mg/ml ; 0.000613 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.615 mg/ml ; 0.00303 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0209 mg/ml ; 0.000103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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