(9Z)-9-Octadecenoic acid

Introduction

CAS No. :	112-80-1	MDL No. :	MFCD00064242
Formula :	C18H34O2	Boiling Point :	-
Linear Structure Formula :	C8H17CHCH(CH2)7COOH	InChI Key :	ZQPPMHVWECSIRJ-KTKRTIGZSA-N
M.W :	282.46	Pubchem ID :	445639
Synonyms :	9-cis-Octadecenoic acid;9Z-Octadecenoic acid;D 100;C18:1 (cis-9) Fatty acid;Octadecenoic acid (cis-9);Elaidoic acid;9-Octadecenoic Acid;Oleate	Chemical Name :	(9Z)-9-Octadecenoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	15
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.94
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.27
Log Po/w (XLOGP3) :	7.64
Log Po/w (WLOGP) :	6.11
Log Po/w (MLOGP) :	4.57
Log Po/w (SILICOS-IT) :	5.95
Consensus Log Po/w :	5.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.41
Solubility :	0.00109 mg/ml ; 0.00000385 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.26
Solubility :	0.00000154 mg/ml ; 0.0000000055 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.00114 mg/ml ; 0.00000404 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.07

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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