1-Bromo-4-methoxybutane

Introduction

CAS No. :	4457-67-4	MDL No. :	MFCD00037102
Formula :	C5H11BrO	Boiling Point :	-
Linear Structure Formula :	Br(CH2)4OCH3	InChI Key :	ALOQTNHQNMYBDE-UHFFFAOYSA-N
M.W :	167.04	Pubchem ID :	521168
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 :	35.1
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	4.31 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	7.4 mg/ml ; 0.0443 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.565 mg/ml ; 0.00338 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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