2-Bromo-1-(o-tolyl)ethan-1-one

Introduction

CAS No. :	51012-65-8	MDL No. :	MFCD04038955
Formula :	C9H9BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XMGAXELQRATLJP-UHFFFAOYSA-N
M.W :	213.07	Pubchem ID :	12430676
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.47
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0484 mg/ml ; 0.000227 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0598 mg/ml ; 0.000281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0215 mg/ml ; 0.000101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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