Methyl 3-bromo-4-butoxybenzoate

Introduction

CAS No. :	1131594-29-0	MDL No. :	MFCD11113006
Formula :	C12H15BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KIRZMPZMKKYMBE-UHFFFAOYSA-N
M.W :	287.15	Pubchem ID :	45072119
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.33
TPSA :	35.53 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) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0428 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (Ali) :	-4.13
Solubility :	0.0215 mg/ml ; 0.0000747 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.66
Solubility :	0.00625 mg/ml ; 0.0000218 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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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