1-(3-Bromo-5-methylphenyl)ethanone

Introduction

CAS No. :	1379325-64-0	MDL No. :	MFCD18905445
Formula :	C9H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDCCNYXYTIETKO-UHFFFAOYSA-N
M.W :	213.07	Pubchem ID :	19702307
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.3
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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.143 mg/ml ; 0.000669 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.456 mg/ml ; 0.00214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0224 mg/ml ; 0.000105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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