Methyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

Introduction

CAS No. :	87787-08-4	MDL No. :	MFCD22681691
Formula :	C11H18O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GPFLQUDSOXRFIP-UHFFFAOYSA-N
M.W :	214.26	Pubchem ID :	22591390
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.0
TPSA :	44.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.94 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	4.87 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	2.01 mg/ml ; 0.0094 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

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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