1-Bromo-3-methylbutan-2-one

Introduction

CAS No. :	19967-55-6	MDL No. :	MFCD00015716
Formula :	C5H9BrO	Boiling Point :	No data available
Linear Structure Formula :	BrCH2COCH(CH3)2	InChI Key :	NNTPEAXKKUPBHQ-UHFFFAOYSA-N
M.W :	165.03	Pubchem ID :	10899037
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.22
TPSA :	17.07 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.32 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	2.89 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.08 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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#:	3265
Hazard Statements:	H314-H290	Packing Group:	Ⅲ
GHS Pictogram:

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