2-Methylene-4-(octyloxy)-4-oxobutanoic acid

Introduction

CAS No. :	3133-16-2	MDL No. :	MFCD31706409
Formula :	C13H22O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBASUIDPDITQHT-UHFFFAOYSA-N
M.W :	242.31	Pubchem ID :	14239884
Synonyms :		Chemical Name :	2-Methylene-4-(octyloxy)-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.69
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.19
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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.316 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (Ali) :	-4.62
Solubility :	0.00578 mg/ml ; 0.0000238 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.231 mg/ml ; 0.000953 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.95

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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