Ethyl 4-(4-bromophenyl)-4-oxobutanoate

Introduction

CAS No. :	30913-87-2	MDL No. :	MFCD00672068
Formula :	C12H13BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKPICHZTXSNYMN-UHFFFAOYSA-N
M.W :	285.13	Pubchem ID :	603904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.85
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.276 mg/ml ; 0.000968 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.303 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.00936 mg/ml ; 0.0000328 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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