Methyl dodecanoate

Introduction

CAS No. :	111-82-0	MDL No. :	MFCD00008966
Formula :	C13H26O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQDUPQYQJKYHQI-UHFFFAOYSA-N
M.W :	214.34	Pubchem ID :	8139
Synonyms :	Methyl dodecanoate;C12:0 Methyl ester	Chemical Name :	Methyl dodecanoate

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 :	65.89
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) :	-3.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	5.41
Log Po/w (WLOGP) :	4.08
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	4.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0302 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-5.72
Solubility :	0.000411 mg/ml ; 0.00000192 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.00857 mg/ml ; 0.00004 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.09

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3082
Hazard Statements:	H302-H319-H372-H410	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