Docosanedioic acid

Introduction

CAS No. :	505-56-6	MDL No. :	MFCD00002806
Formula :	C22H42O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGXRZJSPDXZJFG-UHFFFAOYSA-N
M.W :	370.57	Pubchem ID :	244872
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	21
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	111.41
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.38
Log Po/w (XLOGP3) :	8.61
Log Po/w (WLOGP) :	6.96
Log Po/w (MLOGP) :	4.55
Log Po/w (SILICOS-IT) :	6.91
Consensus Log Po/w :	6.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.18
Solubility :	0.000247 mg/ml ; 0.000000667 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.05
Solubility :	0.0000000328 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-6.67
Solubility :	0.0000794 mg/ml ; 0.000000214 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
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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