2-Bromo-1-(tetrahydro-2H-pyran-4-yl)ethanone

Introduction

CAS No. :	141095-78-5	MDL No. :	MFCD11656452
Formula :	C7H11BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HYZSWXALTGLKSD-UHFFFAOYSA-N
M.W :	207.07	Pubchem ID :	13197225
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.8
TPSA :	26.3 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.6 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	13.3 mg/ml ; 0.0641 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.12 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338-P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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