Undecanoic acid

Introduction

CAS No. :	112-37-8	MDL No. :	MFCD00002730
Formula :	C11H22O2	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)9COOH	InChI Key :	ZDPHROOEEOARMN-UHFFFAOYSA-N
M.W :	186.29	Pubchem ID :	8180
Synonyms :	Undecanoate;Hendecanoic acid;NSC 7885;C11:0 Fatty acid;Undecylic acid	Chemical Name :	Undecanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.76
TPSA :	37.3 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) :	-4.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.42
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.122 mg/ml ; 0.000652 mol/l
Class :	Soluble
Log S (Ali) :	-4.92
Solubility :	0.00223 mg/ml ; 0.000012 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.0966 mg/ml ; 0.000519 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.77

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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