3-Bromotetrahydrofuran

Introduction

CAS No. :	19311-37-6	MDL No. :	MFCD09056777
Formula :	C4H7BrO	Boiling Point :	-
Linear Structure Formula :	O(CH2)3CHBr	InChI Key :	NPZIPXHYLXTEAB-UHFFFAOYSA-N
M.W :	151.00	Pubchem ID :	12929516
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.18
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	5.59 mg/ml ; 0.037 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	22.6 mg/ml ; 0.15 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	7.01 mg/ml ; 0.0465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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