4-(3-Bromophenyl)-4-oxobutanoic acid

Introduction

CAS No. :	62903-13-3	MDL No. :	MFCD00672056
Formula :	C10H9BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	STMSZUNULHZOJT-UHFFFAOYSA-N
M.W :	257.08	Pubchem ID :	7020767
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.72
TPSA :	54.37 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.467 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.449 mg/ml ; 0.00175 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.106 mg/ml ; 0.000412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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