1-Bromo-5-fluoropentane

Introduction

CAS No. :	407-97-6	MDL No. :	MFCD01709395
Formula :	C5H10BrF	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GMYIZICPHREVDH-UHFFFAOYSA-N
M.W :	169.04	Pubchem ID :	120236
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.07
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.24 mg/ml ; 0.00731 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.54 mg/ml ; 0.00908 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.158 mg/ml ; 0.000935 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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