1-(2-Bromophenyl)propan-2-one

Introduction

CAS No. :	21906-31-0	MDL No. :	MFCD03410431
Formula :	C9H9BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TZIAZLUAMDLDJF-UHFFFAOYSA-N
M.W :	213.07	Pubchem ID :	2734092
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 :	48.92
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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.31 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.27 mg/ml ; 0.00597 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 :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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