Docosanoic acid

Introduction

CAS No. :	112-85-6	MDL No. :	MFCD00002807
Formula :	C22H44O2	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)20COOH	InChI Key :	UKMSUNONTOPOIO-UHFFFAOYSA-N
M.W :	340.58	Pubchem ID :	8215
Synonyms :	Behenic acid;C22:0 Fatty acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.95
Num. rotatable bonds :	20
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	109.64
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) :	-1.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.26
Log Po/w (XLOGP3) :	10.37
Log Po/w (WLOGP) :	7.89
Log Po/w (MLOGP) :	5.58
Log Po/w (SILICOS-IT) :	7.89
Consensus Log Po/w :	7.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.16
Solubility :	0.0000233 mg/ml ; 0.0000000684 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.1
Solubility :	0.0000000027 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-7.7
Solubility :	0.00000675 mg/ml ; 0.0000000198 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.0

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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