(9Z,12Z,15Z)-Octadeca-9,12,15-trienoic acid

Introduction

CAS No. :	463-40-1	MDL No. :	MFCD00065720
Formula :	C18H30O2	Boiling Point :	-
Linear Structure Formula :	C2H5CHCHCH2CHCHCH2CHCHC7H14C(O)OH	InChI Key :	DTOSIQBPPRVQHS-PDBXOOCHSA-N
M.W :	278.43	Pubchem ID :	5280934
Synonyms :	Octadecatrienoic acid (all cis-9,12,15);alpha-Linolenic acid;DPN63401;C18:3 (all cis-9,12,15) Fatty acid	Chemical Name :	(9Z,12Z,15Z)-Octadeca-9,12,15-trienoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.61
Num. rotatable bonds :	13
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.99
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) :	-3.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	6.46
Log Po/w (WLOGP) :	5.66
Log Po/w (MLOGP) :	4.38
Log Po/w (SILICOS-IT) :	5.59
Consensus Log Po/w :	5.09

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00464 mg/ml ; 0.0000167 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.04
Solubility :	0.0000255 mg/ml ; 0.0000000916 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0308 mg/ml ; 0.000111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.03

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

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