Methyl 11-bromoundecanoate

Introduction

CAS No. :	6287-90-7	MDL No. :	MFCD00045047
Formula :	C12H23BrO2	Boiling Point :	-
Linear Structure Formula :	Br(CH2)7CO2CH3(CH2)3	InChI Key :	HFNPVFKUZYCDIB-UHFFFAOYSA-N
M.W :	279.21	Pubchem ID :	223913
Synonyms :		Chemical Name :	Methyl 11-bromoundecanoate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.95
TPSA :	26.3 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) :	-4.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	5.26
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	4.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0194 mg/ml ; 0.0000694 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.56
Solubility :	0.000766 mg/ml ; 0.00000274 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.00391 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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