3-(Bromomethyl)tetrahydrofuran

Introduction

CAS No. :	165253-29-2	MDL No. :	MFCD08234790
Formula :	C5H9BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AXQYVOIYCYAVSW-UHFFFAOYSA-N
M.W :	165.03	Pubchem ID :	14173422
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.99
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
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) :	-9.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	-2.8
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	0.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.97
Solubility :	1530.0 mg/ml ; 9.26 mol/l
Class :	Highly soluble
Log S (Ali) :	3.16
Solubility :	239000.0 mg/ml ; 1450.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	2.96 mg/ml ; 0.0179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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