12-Bromododecanoic acid

Introduction

CAS No. :	73367-80-3	MDL No. :	MFCD00002738
Formula :	C12H23BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YYKBWYBUCFHYPR-UHFFFAOYSA-N
M.W :	279.21	Pubchem ID :	175468
Synonyms :

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 :	1.0
Molar Refractivity :	69.44
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) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	5.03
Log Po/w (WLOGP) :	4.37
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	4.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.027 mg/ml ; 0.0000968 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.55
Solubility :	0.000779 mg/ml ; 0.00000279 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00776 mg/ml ; 0.0000278 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.83

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine