110556-33-7 (R)-Methyl 3-bromo-2-methylpropanoate

Introduction

CAS No. :	110556-33-7	MDL No. :	MFCD00010639
Formula :	C5H9BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKWNAVCXZSQYTA-BYPYZUCNSA-N
M.W :	181.03	Pubchem ID :	642242
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.3
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	4.21 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	5.27 mg/ml ; 0.0291 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	4.07 mg/ml ; 0.0225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-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