Ethyl 4-(4-bromophenyl)butanoate

Introduction

CAS No. :	105986-54-7	MDL No. :	MFCD16037424
Formula :	C12H15BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KCLNIIVASYXCES-UHFFFAOYSA-N
M.W :	271.15	Pubchem ID :	12870375
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.43
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.072 mg/ml ; 0.000266 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0604 mg/ml ; 0.000223 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00308 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.72

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

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