Icosanedioic acid

Introduction

CAS No. :	2424-92-2	MDL No. :	MFCD00059627
Formula :	C20H38O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJOJFIHJIRWASH-UHFFFAOYSA-N
M.W :	342.51	Pubchem ID :	75502
Synonyms :		Chemical Name :	Icosanedioic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	19
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	101.8
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
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) :	-3.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.97
Log Po/w (XLOGP3) :	7.53
Log Po/w (WLOGP) :	6.18
Log Po/w (MLOGP) :	4.11
Log Po/w (SILICOS-IT) :	6.03
Consensus Log Po/w :	5.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.45
Solubility :	0.00121 mg/ml ; 0.00000352 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.93
Solubility :	0.000000401 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.88
Solubility :	0.000453 mg/ml ; 0.00000132 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.77

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

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