12-Methoxy-12-oxododecanoic acid

Introduction

CAS No. :	3903-40-0	MDL No. :	MFCD00053323
Formula :	C13H24O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REGGDLIBDASKGE-UHFFFAOYSA-N
M.W :	244.33	Pubchem ID :	231998
Synonyms :		Chemical Name :	12-Methoxy-12-oxododecanoic 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 :	1.0
Molar Refractivity :	67.66
TPSA :	63.6 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) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.299 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-4.76
Solubility :	0.00427 mg/ml ; 0.0000175 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.101 mg/ml ; 0.000413 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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