Azelaic acid

Introduction

CAS No. :	123-99-9	MDL No. :	MFCD00004432
Formula :	C9H16O4	Boiling Point :	-
Linear Structure Formula :	HCO2(CH2)7CO2H	InChI Key :	BDJRBEYXGGNYIS-UHFFFAOYSA-N
M.W :	188.22	Pubchem ID :	2266
Synonyms :	Nonanedioic acid;NSC 19493;Anchoic acid;Azelex;Finacea

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.92
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	6.41 mg/ml ; 0.034 mol/l
Class :	Very soluble
Log S (Ali) :	-2.75
Solubility :	0.337 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	6.48 mg/ml ; 0.0344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.57

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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