(Z)-Docos-13-enoic acid

Introduction

CAS No. :	112-86-7	MDL No. :	MFCD00063188
Formula :	C22H42O2	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)7CHCH(CH2)11COOH	InChI Key :	DPUOLQHDNGRHBS-KTKRTIGZSA-N
M.W :	338.57	Pubchem ID :	5281116
Synonyms :	Docosenoic acid (cis-13);cis-13-docosenoic acid;C22:1(cis-13)Fatty acid	Chemical Name :	(Z)-Docos-13-enoic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	19
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	109.17
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.22
Log Po/w (XLOGP3) :	9.81
Log Po/w (WLOGP) :	7.67
Log Po/w (MLOGP) :	5.47
Log Po/w (SILICOS-IT) :	7.71
Consensus Log Po/w :	7.17

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.87
Solubility :	0.0000462 mg/ml ; 0.000000136 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.51
Solubility :	0.0000000104 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-6.99
Solubility :	0.000035 mg/ml ; 0.000000104 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.53

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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