1-Bromoheptan-2-one

Introduction

CAS No. :	16339-93-8	MDL No. :	MFCD00233012
Formula :	C7H13BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCTWZRNOJCMIDN-UHFFFAOYSA-N
M.W :	193.08	Pubchem ID :	12431734
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.83
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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.811 mg/ml ; 0.0042 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.423 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.155 mg/ml ; 0.000804 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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