(9Z,12Z)-octadeca-9,12-dienamide

Introduction

CAS No. :	3999-01-7	MDL No. :	MFCD00798239
Formula :	C18H33NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFIHQZFZMWZOJV-HZJYTTRNSA-N
M.W :	279.46	Pubchem ID :	6435901
Synonyms :	Linoleic acid amide	Chemical Name :	(9Z,12Z)-Octadeca-9,12-dienamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.72
Num. rotatable bonds :	14
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.6
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.0
Log Po/w (XLOGP3) :	6.33
Log Po/w (WLOGP) :	5.29
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	5.53
Consensus Log Po/w :	5.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.64
Solubility :	0.00645 mg/ml ; 0.0000231 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.02
Solubility :	0.0000264 mg/ml ; 0.0000000945 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00358 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-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