1-Bromo-3-methoxypropane

Introduction

CAS No. :	36865-41-5	MDL No. :	MFCD02258473
Formula :	C4H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CEVMYGZHEJSOHZ-UHFFFAOYSA-N
M.W :	153.02	Pubchem ID :	524551
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.3
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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	6.89 mg/ml ; 0.045 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	15.6 mg/ml ; 0.102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.34 mg/ml ; 0.00877 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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

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