Ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate

Introduction

CAS No. :	1208318-08-4	MDL No. :	MFCD19441370
Formula :	C15H17BrO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGGJLBJOBCTBJD-UHFFFAOYSA-N
M.W :	341.20	Pubchem ID :	58297650
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.47
TPSA :	60.44 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.482 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.423 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.21
Solubility :	0.00209 mg/ml ; 0.00000612 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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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