Tridecanedioic acid

Introduction

CAS No. :	505-52-2	MDL No. :	MFCD00002740
Formula :	C13H24O4	Boiling Point :	-
Linear Structure Formula :	CO2H(CH2)11CO2H	InChI Key :	DXNCZXXFRKPEPY-UHFFFAOYSA-N
M.W :	244.33	Pubchem ID :	10458
Synonyms :		Chemical Name :	Tridecanedioic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.15
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) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.294 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-5.0
Solubility :	0.00245 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.2 mg/ml ; 0.000818 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H319-H412	Packing Group:	N/A
GHS Pictogram:

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