Docosahexaenoic Acid

Introduction

CAS No. :	6217-54-5	MDL No. :	MFCD00065722
Formula :	C22H32O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	328.49	Pubchem ID :	-
Synonyms :	DHA;Cervonic acid;Doconexent;C22:6 (all cis-4,7,10,13,16,19) omega-3 Fatty acid;Docosahexaenoic acid (all cis-4,7,10,13,16,19)

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.41
Num. rotatable bonds :	14
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.8
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	None
BBB permeant :	None
P-gp substrate :	None
CYP1A2 inhibitor :	None
CYP2C19 inhibitor :	None
CYP2C9 inhibitor :	None
CYP2D6 inhibitor :	None
CYP3A4 inhibitor :	None
Log Kp (skin permeation) :	None cm/s

Lipophilicity

Log Po/w (iLOGP) :	None
Log Po/w (XLOGP3) :	None
Log Po/w (WLOGP) :	6.55
Log Po/w (MLOGP) :	None
Log Po/w (SILICOS-IT) :	None
Consensus Log Po/w :	None

Druglikeness

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

Water Solubility

Log S (ESOL) :	None
Solubility :	None mg/ml ; None mol/l
Class :	None
Log S (Ali) :	None
Solubility :	None mg/ml ; None mol/l
Class :	None
Log S (SILICOS-IT) :	None
Solubility :	None mg/ml ; None mol/l
Class :	None

Medicinal Chemistry

PAINS :	None alert
Brenk :	None alert
Leadlikeness :	None
Synthetic accessibility :	None

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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