Decanedioic acid

Introduction

CAS No. :	111-20-6	MDL No. :	MFCD00004440
Formula :	C10H18O4	Boiling Point :	-
Linear Structure Formula :	(C4H8CO2H)2	InChI Key :	CXMXRPHRNRROMY-UHFFFAOYSA-N
M.W :	202.25	Pubchem ID :	5192
Synonyms :	Sebacic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.73
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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	3.0 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-3.31
Solubility :	0.0997 mg/ml ; 0.000493 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	2.72 mg/ml ; 0.0135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.67

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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