(9Z,12Z)-Octadeca-9,12-dienoic acid

Introduction

CAS No. :	60-33-3	MDL No. :	MFCD00064241
Formula :	C18H32O2	Boiling Point :	-
Linear Structure Formula :	C5H11CHCHCH2CHCHC7H14C(O)OH	InChI Key :	OYHQOLUKZRVURQ-HZJYTTRNSA-N
M.W :	280.45	Pubchem ID :	5280450
Synonyms :	Octadecadienoic acid (all cis-9,12);C18:2 (all cis-9,12) Fatty acid	Chemical Name :	(9Z,12Z)-Octadeca-9,12-dienoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.72
Num. rotatable bonds :	14
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.46
TPSA :	37.3 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) :	-3.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.14
Log Po/w (XLOGP3) :	6.98
Log Po/w (WLOGP) :	5.88
Log Po/w (MLOGP) :	4.47
Log Po/w (SILICOS-IT) :	5.77
Consensus Log Po/w :	5.45

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00249 mg/ml ; 0.00000887 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.58
Solubility :	0.00000742 mg/ml ; 0.0000000264 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00593 mg/ml ; 0.0000211 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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