Methyl undecanoate

Introduction

CAS No. :	1731-86-8	MDL No. :	MFCD00008957
Formula :	C12H24O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPQPWPZFBULGKT-UHFFFAOYSA-N
M.W :	200.32	Pubchem ID :	15607
Synonyms :	C11:0 Methyl ester	Chemical Name :	Methyl undecanoate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	10
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.08
TPSA :	26.3 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) :	-4.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	4.87
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	3.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0648 mg/ml ; 0.000324 mol/l
Class :	Soluble
Log S (Ali) :	-5.16
Solubility :	0.0014 mg/ml ; 0.00000696 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0204 mg/ml ; 0.000102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.99

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H318	Packing Group:	N/A
GHS Pictogram:

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