(Z)-Methyl docos-13-enoate

Introduction

CAS No. :	1120-34-9	MDL No. :	MFCD00027343
Formula :	C23H44O2	Boiling Point :	-
Linear Structure Formula :	C16H30O2CH2C2H4C2H4C2H4	InChI Key :	ZYNDJIBBPLNPOW-KHPPLWFESA-N
M.W :	352.59	Pubchem ID :	5364423
Synonyms :	Methyl erucate;Methyl docosenoate (cis-13);C22:1(cis-13) Methyl ester

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	20
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	113.49
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.65
Log Po/w (XLOGP3) :	9.32
Log Po/w (WLOGP) :	7.76
Log Po/w (MLOGP) :	5.68
Log Po/w (SILICOS-IT) :	8.3
Consensus Log Po/w :	7.34

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.58
Solubility :	0.0000932 mg/ml ; 0.000000264 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.77
Solubility :	0.0000000592 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.68
Solubility :	0.0000074 mg/ml ; 0.000000021 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.63

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