Tridecanoic acid

Introduction

CAS No. :	638-53-9	MDL No. :	MFCD00002741
Formula :	C13H26O2	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)11COOH	InChI Key :	SZHOJFHSIKHZHA-UHFFFAOYSA-N
M.W :	214.34	Pubchem ID :	12530
Synonyms :	N-Tridecanoic acid;C13:0 Fatty acid;n-Tridecoic acid;Tridecylic acid;638-53-9	Chemical Name :	Tridecanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.38
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	5.57
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	4.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0239 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-6.11
Solubility :	0.000165 mg/ml ; 0.000000768 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.017 mg/ml ; 0.0000793 mol/l
Class :	Moderately 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:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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