2-(Bromomethyl)-5-(trifluoromethyl)furan

Introduction

CAS No. :	17515-77-4	MDL No. :	MFCD03086219
Formula :	C6H4BrF3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNHVBNGRNNVEMD-UHFFFAOYSA-N
M.W :	228.99	Pubchem ID :	2794605
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.55
TPSA :	13.14 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.209 mg/ml ; 0.000914 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.868 mg/ml ; 0.00379 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0396 mg/ml ; 0.000173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2920
Hazard Statements:	H226-H314	Packing Group:	Ⅱ
GHS Pictogram:

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