11-Bromoundecanoic acid

Introduction

CAS No. :	2834-05-1	MDL No. :	MFCD00002732
Formula :	C11H21BrO2	Boiling Point :	-
Linear Structure Formula :	Br(CH2)10COOH	InChI Key :	IUDGNRWYNOEIKF-UHFFFAOYSA-N
M.W :	265.19	Pubchem ID :	17812
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	10
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.63
TPSA :	37.3 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) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0712 mg/ml ; 0.000269 mol/l
Class :	Soluble
Log S (Ali) :	-4.86
Solubility :	0.00367 mg/ml ; 0.0000138 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0185 mg/ml ; 0.0000698 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.73

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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