Methyl 4-chlorobutyrate

Introduction

CAS No. :	3153-37-5	MDL No. :	MFCD00001003
Formula :	C5H9ClO2	Boiling Point :	-
Linear Structure Formula :	Cl(CH2)3CO2CH3	InChI Key :	ZZUYIRISBMWFMV-UHFFFAOYSA-N
M.W :	136.58	Pubchem ID :	76612
Synonyms :		Chemical Name :	Methyl 4-chlorobutyrate

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.23
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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	8.79 mg/ml ; 0.0644 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	5.83 mg/ml ; 0.0427 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.4 mg/ml ; 0.0175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	3272
Hazard Statements:	H225	Packing Group:	Ⅲ
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